REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rla_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.716 176.600 0.193 0.000 0.988 6 K CA 0.000 56.353 56.287 0.110 0.000 0.838 6 K CB 0.000 32.655 32.500 0.258 0.000 1.064 7 P HA 0.799 nan 4.420 nan 0.000 0.299 7 P C -1.732 175.573 177.300 0.008 0.000 1.323 7 P CA -0.884 62.256 63.100 0.067 0.000 0.896 7 P CB 0.857 32.578 31.700 0.035 0.000 1.081 8 I N 1.916 122.437 120.570 -0.083 0.000 2.530 8 I HA 0.743 nan 4.170 nan 0.000 0.297 8 I C -1.781 174.258 176.117 -0.130 0.000 1.011 8 I CA -2.184 58.986 61.300 -0.216 0.000 1.107 8 I CB 2.946 40.647 38.000 -0.498 0.000 1.285 8 I HN 0.980 9.055 8.210 -0.062 0.098 0.436 9 E N 5.669 125.807 120.200 -0.104 0.000 2.265 9 E HA 0.446 nan 4.350 nan 0.000 0.262 9 E C -1.748 174.826 176.600 -0.043 0.000 0.889 9 E CA -1.496 54.876 56.400 -0.047 0.000 0.789 9 E CB 3.386 33.081 29.700 -0.008 0.000 1.221 9 E HN 0.523 8.815 8.360 -0.113 0.000 0.414 10 I N 7.415 127.969 120.570 -0.026 0.000 2.416 10 I HA 0.310 nan 4.170 nan 0.000 0.288 10 I C -1.211 174.920 176.117 0.022 0.000 1.051 10 I CA 0.082 61.376 61.300 -0.009 0.000 1.375 10 I CB 0.815 38.810 38.000 -0.009 0.000 1.407 10 I HN 0.452 8.650 8.210 -0.021 0.000 0.516 11 I N 7.832 128.405 120.570 0.006 0.000 2.439 11 I HA 0.400 nan 4.170 nan 0.000 0.285 11 I C -1.289 174.847 176.117 0.030 0.000 1.021 11 I CA -1.227 60.067 61.300 -0.010 0.000 1.091 11 I CB 2.643 40.587 38.000 -0.095 0.000 1.242 11 I HN 0.821 9.035 8.210 0.006 0.000 0.439 12 G N 5.254 114.081 108.800 0.045 0.000 2.372 12 G HA2 0.467 nan 3.960 nan 0.000 0.283 12 G HA3 0.467 nan 3.960 nan 0.000 0.283 12 G C -2.312 172.652 174.900 0.106 0.000 1.177 12 G CA -1.421 43.720 45.100 0.068 0.000 0.842 12 G HN 0.346 8.665 8.290 0.049 0.000 0.503 13 A N 3.479 126.415 122.820 0.193 0.000 3.064 13 A HA 0.548 nan 4.320 nan 0.000 0.339 13 A C -2.428 175.419 177.584 0.439 0.000 1.078 13 A CA -3.292 48.981 52.037 0.394 0.000 0.869 13 A CB 0.482 19.690 19.000 0.348 0.000 1.067 13 A HN 0.590 8.838 8.150 0.163 0.000 0.480 14 P HA 0.055 nan 4.420 nan 0.000 0.244 14 P C -2.000 175.573 177.300 0.453 0.000 1.723 14 P CA -0.157 63.133 63.100 0.317 0.000 1.110 14 P CB -1.823 29.992 31.700 0.192 0.000 1.972 15 F N 4.048 124.119 119.950 0.203 0.000 2.532 15 F HA 0.236 nan 4.527 nan 0.000 0.321 15 F C -1.542 174.279 175.800 0.034 0.000 1.089 15 F CA -1.381 56.663 58.000 0.073 0.000 0.926 15 F CB 3.637 42.539 39.000 -0.164 0.000 1.168 15 F HN 0.090 8.599 8.300 0.416 0.040 0.459 16 S N 3.536 118.834 115.700 -0.669 0.000 2.728 16 S HA 0.041 nan 4.470 nan 0.000 0.257 16 S C 0.999 175.268 174.600 -0.552 0.000 1.060 16 S CA 0.921 58.860 58.200 -0.435 0.000 1.126 16 S CB 0.924 63.986 63.200 -0.229 0.000 1.099 16 S HN 0.241 7.911 8.310 -1.067 0.000 0.617 17 K N 3.610 123.361 120.400 -1.081 0.000 2.519 17 K HA -0.173 nan 4.320 nan 0.000 0.196 17 K C 1.241 177.779 176.600 -0.103 0.000 1.041 17 K CA 1.922 57.904 56.287 -0.508 0.000 0.954 17 K CB -1.036 31.227 32.500 -0.395 0.000 0.774 17 K HN 0.098 7.045 8.250 -2.172 0.000 0.480 18 G N -3.383 105.424 108.800 0.011 0.000 2.679 18 G HA2 -0.091 nan 3.960 nan 0.000 0.212 18 G HA3 -0.091 nan 3.960 nan 0.000 0.212 18 G C -1.444 173.517 174.900 0.102 0.000 1.137 18 G CA 0.281 45.492 45.100 0.185 0.000 0.787 18 G HN -0.407 7.951 8.290 -0.105 -0.131 0.534 19 Q N -2.873 116.884 119.800 -0.071 0.000 2.575 19 Q HA 0.361 nan 4.340 nan 0.000 0.290 19 Q C -2.184 173.739 176.000 -0.128 0.000 0.963 19 Q CA -2.168 53.529 55.803 -0.176 0.000 0.783 19 Q CB -0.506 27.819 28.738 -0.689 0.000 1.467 19 Q HN -0.521 7.620 8.270 -0.109 0.063 0.402 20 P HA -0.068 nan 4.420 nan 0.000 0.229 20 P C -0.893 176.367 177.300 -0.066 0.000 1.160 20 P CA 0.604 63.668 63.100 -0.060 0.000 0.777 20 P CB 0.514 32.198 31.700 -0.027 0.000 0.814 21 R N 0.127 120.575 120.500 -0.086 0.000 2.235 21 R HA 0.156 nan 4.340 nan 0.000 0.338 21 R C 0.209 176.468 176.300 -0.069 0.000 1.087 21 R CA -0.991 55.070 56.100 -0.065 0.000 0.948 21 R CB -0.318 29.949 30.300 -0.056 0.000 1.099 21 R HN -0.536 7.660 8.270 -0.122 0.000 0.483 22 G N 1.290 110.057 108.800 -0.056 0.000 2.554 22 G HA2 -0.209 nan 3.960 nan 0.000 0.238 22 G HA3 -0.209 nan 3.960 nan 0.000 0.238 22 G C -0.526 174.351 174.900 -0.038 0.000 1.259 22 G CA 0.081 45.148 45.100 -0.056 0.000 0.843 22 G HN 0.096 8.358 8.290 -0.047 0.000 0.582 23 G N 1.230 110.011 108.800 -0.031 0.000 2.905 23 G HA2 -0.268 nan 3.960 nan 0.000 0.196 23 G HA3 -0.268 nan 3.960 nan 0.000 0.196 23 G C 1.032 175.932 174.900 -0.001 0.000 1.044 23 G CA 0.207 45.300 45.100 -0.012 0.000 0.778 23 G HN -0.068 8.604 8.290 -0.040 -0.405 0.474 24 V N -0.629 119.281 119.914 -0.008 0.000 2.867 24 V HA -0.343 nan 4.120 nan 0.000 0.260 24 V C 0.817 176.935 176.094 0.041 0.000 1.099 24 V CA 2.901 65.211 62.300 0.016 0.000 1.122 24 V CB -1.601 30.232 31.823 0.017 0.000 0.708 24 V HN -0.468 7.705 8.190 -0.028 0.000 0.490 25 E N -0.016 120.203 120.200 0.031 0.000 2.204 25 E HA -0.331 nan 4.350 nan 0.000 0.194 25 E C 1.441 178.081 176.600 0.066 0.000 0.989 25 E CA 2.672 59.114 56.400 0.069 0.000 0.824 25 E CB -1.260 28.472 29.700 0.053 0.000 0.756 25 E HN 0.285 8.600 8.360 0.002 0.046 0.477 26 K N -1.502 118.923 120.400 0.042 0.000 2.486 26 K HA -0.045 nan 4.320 nan 0.000 0.194 26 K C 1.795 178.418 176.600 0.039 0.000 1.033 26 K CA 0.621 56.930 56.287 0.036 0.000 1.004 26 K CB -0.359 32.156 32.500 0.024 0.000 0.798 26 K HN -0.448 7.689 8.250 0.030 0.131 0.495 27 G N 0.187 109.015 108.800 0.046 0.000 2.514 27 G HA2 -0.173 nan 3.960 nan 0.000 0.217 27 G HA3 -0.173 nan 3.960 nan 0.000 0.217 27 G C -1.368 173.557 174.900 0.043 0.000 1.198 27 G CA 3.013 48.139 45.100 0.044 0.000 0.780 27 G HN -0.150 7.962 8.290 0.052 0.209 0.565 28 P HA -0.234 nan 4.420 nan 0.000 0.215 28 P C 0.906 178.226 177.300 0.034 0.000 1.153 28 P CA 2.781 65.910 63.100 0.047 0.000 0.853 28 P CB -0.577 31.161 31.700 0.062 0.000 0.788 29 A N -3.529 119.311 122.820 0.033 0.000 1.877 29 A HA -0.284 nan 4.320 nan 0.000 0.216 29 A C 1.916 179.512 177.584 0.020 0.000 1.186 29 A CA 2.881 54.932 52.037 0.024 0.000 0.620 29 A CB -0.967 18.047 19.000 0.023 0.000 0.822 29 A HN -0.018 8.156 8.150 0.040 0.000 0.443 30 A N -1.447 121.386 122.820 0.022 0.000 1.902 30 A HA -0.293 nan 4.320 nan 0.000 0.217 30 A C 2.319 179.913 177.584 0.017 0.000 1.181 30 A CA 2.958 55.006 52.037 0.019 0.000 0.623 30 A CB -0.739 18.274 19.000 0.022 0.000 0.818 30 A HN -0.381 7.784 8.150 0.026 0.000 0.443 31 L N -3.130 118.103 121.223 0.018 0.000 2.109 31 L HA -0.400 nan 4.340 nan 0.000 0.207 31 L C 2.349 179.225 176.870 0.011 0.000 1.086 31 L CA 2.800 57.648 54.840 0.013 0.000 0.760 31 L CB -0.459 41.608 42.059 0.013 0.000 0.910 31 L HN -0.318 7.925 8.230 0.021 0.000 0.437 32 R N -1.344 119.164 120.500 0.012 0.000 2.090 32 R HA -0.276 nan 4.340 nan 0.000 0.228 32 R C 2.834 179.138 176.300 0.007 0.000 1.110 32 R CA 3.430 59.535 56.100 0.008 0.000 0.973 32 R CB -0.278 30.027 30.300 0.009 0.000 0.869 32 R HN -0.055 8.224 8.270 0.015 0.000 0.440 33 K N 0.941 121.347 120.400 0.009 0.000 2.152 33 K HA -0.221 nan 4.320 nan 0.000 0.206 33 K C 1.156 177.761 176.600 0.009 0.000 1.048 33 K CA 2.323 58.615 56.287 0.009 0.000 0.933 33 K CB -0.399 32.107 32.500 0.010 0.000 0.721 33 K HN 0.153 8.410 8.250 0.011 0.000 0.447 34 A N -4.079 118.747 122.820 0.010 0.000 2.238 34 A HA 0.099 nan 4.320 nan 0.000 0.208 34 A C -0.017 177.573 177.584 0.009 0.000 1.177 34 A CA -0.132 51.911 52.037 0.011 0.000 0.804 34 A CB -0.028 18.980 19.000 0.013 0.000 0.823 34 A HN -0.506 7.538 8.150 0.011 0.112 0.482 35 G N -2.498 106.305 108.800 0.006 0.000 2.137 35 G HA2 -0.368 nan 3.960 nan 0.000 0.237 35 G HA3 -0.368 nan 3.960 nan 0.000 0.237 35 G C 0.425 175.327 174.900 0.003 0.000 1.002 35 G CA 0.037 45.139 45.100 0.005 0.000 0.702 35 G HN -0.137 7.951 8.290 0.006 0.207 0.515 36 L N 0.230 121.454 121.223 0.003 0.000 2.013 36 L HA -0.346 nan 4.340 nan 0.000 0.212 36 L C 1.077 177.943 176.870 -0.006 0.000 1.073 36 L CA 3.877 58.718 54.840 0.001 0.000 0.753 36 L CB -0.181 41.879 42.059 0.002 0.000 0.890 36 L HN -0.592 7.641 8.230 0.004 0.000 0.432 37 V N -2.965 116.943 119.914 -0.009 0.000 2.295 37 V HA -0.450 nan 4.120 nan 0.000 0.246 37 V C 2.553 178.637 176.094 -0.016 0.000 1.049 37 V CA 3.882 66.171 62.300 -0.019 0.000 1.024 37 V CB -0.630 31.184 31.823 -0.016 0.000 0.648 37 V HN 0.004 8.190 8.190 -0.005 0.000 0.447 38 E N -1.327 118.869 120.200 -0.008 0.000 2.051 38 E HA -0.378 nan 4.350 nan 0.000 0.192 38 E C 2.299 178.898 176.600 -0.000 0.000 0.991 38 E CA 3.360 59.758 56.400 -0.004 0.000 0.799 38 E CB -0.668 29.032 29.700 -0.000 0.000 0.748 38 E HN -0.052 8.305 8.360 -0.005 0.000 0.449 39 K N -1.457 118.944 120.400 0.002 0.000 2.209 39 K HA -0.272 nan 4.320 nan 0.000 0.204 39 K C 2.011 178.616 176.600 0.009 0.000 1.048 39 K CA 2.761 59.053 56.287 0.007 0.000 0.940 39 K CB -0.201 32.304 32.500 0.008 0.000 0.729 39 K HN -0.257 7.993 8.250 0.001 0.000 0.451 40 L N -3.379 117.842 121.223 -0.003 0.000 2.217 40 L HA -0.187 nan 4.340 nan 0.000 0.211 40 L C 1.375 178.241 176.870 -0.008 0.000 1.107 40 L CA 2.170 57.000 54.840 -0.016 0.000 0.783 40 L CB 0.066 42.081 42.059 -0.073 0.000 0.919 40 L HN -0.407 7.697 8.230 -0.009 0.121 0.442 41 K N -1.794 118.602 120.400 -0.007 0.000 2.283 41 K HA -0.278 nan 4.320 nan 0.000 0.202 41 K C 0.817 177.427 176.600 0.017 0.000 1.048 41 K CA 2.578 58.866 56.287 0.002 0.000 0.948 41 K CB -0.340 32.158 32.500 -0.004 0.000 0.742 41 K HN -0.747 7.370 8.250 -0.010 0.126 0.458 42 E N -4.378 115.834 120.200 0.020 0.000 2.418 42 E HA -0.058 nan 4.350 nan 0.000 0.197 42 E C 0.107 176.728 176.600 0.036 0.000 1.026 42 E CA 0.589 57.005 56.400 0.025 0.000 0.862 42 E CB -0.088 29.626 29.700 0.023 0.000 0.799 42 E HN -0.205 8.032 8.360 0.016 0.132 0.518 43 T N -3.305 111.281 114.554 0.054 0.000 2.770 43 T HA 0.145 nan 4.350 nan 0.000 0.281 43 T C 0.927 175.667 174.700 0.068 0.000 0.981 43 T CA -1.402 60.749 62.100 0.085 0.000 0.955 43 T CB 1.118 70.092 68.868 0.176 0.000 1.060 43 T HN -0.725 7.364 8.240 0.051 0.182 0.531 44 E N -1.881 118.340 120.200 0.034 0.000 2.516 44 E HA -0.118 nan 4.350 nan 0.000 0.199 44 E C 0.196 176.698 176.600 -0.163 0.000 1.069 44 E CA 0.848 57.199 56.400 -0.083 0.000 0.876 44 E CB -0.255 29.354 29.700 -0.152 0.000 0.843 44 E HN 0.413 8.811 8.360 0.064 0.000 0.530 45 Y N -0.980 119.312 120.300 -0.014 0.000 2.335 45 Y HA -0.040 nan 4.550 nan 0.000 0.323 45 Y C -0.384 175.474 175.900 -0.070 0.000 1.224 45 Y CA 0.213 58.282 58.100 -0.051 0.000 1.241 45 Y CB 1.275 39.659 38.460 -0.127 0.000 1.235 45 Y HN -0.847 7.480 8.280 0.226 0.089 0.492 46 N N 2.417 121.181 118.700 0.107 0.000 2.426 46 N HA 0.166 nan 4.740 nan 0.000 0.257 46 N C -2.023 173.490 175.510 0.004 0.000 1.002 46 N CA 0.232 53.303 53.050 0.035 0.000 0.942 46 N CB 1.514 40.014 38.487 0.022 0.000 1.112 46 N HN 0.270 8.741 8.380 0.153 0.000 0.499 47 V N 3.012 122.912 119.914 -0.024 0.000 2.483 47 V HA 0.489 nan 4.120 nan 0.000 0.295 47 V C -0.920 175.150 176.094 -0.041 0.000 1.035 47 V CA -1.408 60.855 62.300 -0.062 0.000 0.896 47 V CB 1.219 32.994 31.823 -0.081 0.000 0.986 47 V HN 0.496 8.678 8.190 -0.013 0.000 0.447 48 R N 6.775 127.250 120.500 -0.042 0.000 2.502 48 R HA 0.343 nan 4.340 nan 0.000 0.300 48 R C -2.098 174.198 176.300 -0.007 0.000 0.984 48 R CA -1.064 55.025 56.100 -0.019 0.000 0.882 48 R CB 3.708 34.005 30.300 -0.005 0.000 1.180 48 R HN 0.541 8.775 8.270 -0.060 0.000 0.444 49 D N 6.730 127.127 120.400 -0.005 0.000 2.347 49 D HA 0.114 nan 4.640 nan 0.000 0.235 49 D C -0.134 176.188 176.300 0.036 0.000 1.149 49 D CA -0.558 53.450 54.000 0.013 0.000 0.850 49 D CB 0.128 40.926 40.800 -0.003 0.000 1.061 49 D HN 0.247 8.608 8.370 -0.014 0.000 0.487 50 H N 8.126 127.176 119.070 -0.033 0.000 2.555 50 H HA -0.052 nan 4.556 nan 0.000 0.269 50 H C 0.612 175.918 175.328 -0.037 0.000 0.988 50 H CA 0.755 56.784 56.048 -0.033 0.000 1.178 50 H CB 0.689 30.433 29.762 -0.031 0.000 1.373 50 H HN 0.401 8.772 8.280 0.152 0.000 0.588 51 G N -0.282 108.568 108.800 0.085 0.000 2.760 51 G HA2 -0.352 nan 3.960 nan 0.000 0.246 51 G HA3 -0.352 nan 3.960 nan 0.000 0.246 51 G C -2.212 172.731 174.900 0.072 0.000 1.359 51 G CA -0.530 44.595 45.100 0.041 0.000 0.861 51 G HN -0.460 8.113 8.290 0.076 -0.236 0.541 52 D N 0.136 120.547 120.400 0.018 0.000 2.210 52 D HA 0.520 nan 4.640 nan 0.000 0.249 52 D C -0.078 176.168 176.300 -0.090 0.000 1.062 52 D CA -0.395 53.597 54.000 -0.014 0.000 0.891 52 D CB 1.041 41.832 40.800 -0.015 0.000 1.186 52 D HN 0.013 8.382 8.370 -0.001 0.000 0.432 53 L N 0.952 122.048 121.223 -0.212 0.000 2.397 53 L HA 0.088 nan 4.340 nan 0.000 0.271 53 L C -0.226 176.238 176.870 -0.677 0.000 1.148 53 L CA -0.093 54.477 54.840 -0.450 0.000 0.825 53 L CB 0.386 42.053 42.059 -0.652 0.000 1.117 53 L HN 0.158 8.288 8.230 -0.166 0.000 0.456 54 A N 3.242 125.763 122.820 -0.499 0.000 2.249 54 A HA 0.175 nan 4.320 nan 0.000 0.314 54 A C -1.109 176.258 177.584 -0.362 0.000 1.290 54 A CA -0.862 50.970 52.037 -0.340 0.000 0.893 54 A CB 0.799 19.711 19.000 -0.146 0.000 1.165 54 A HN 0.357 8.290 8.150 -0.363 0.000 0.530 55 F N 3.048 123.033 119.950 0.057 0.000 2.408 55 F HA 0.043 nan 4.527 nan 0.000 0.344 55 F C 0.028 175.865 175.800 0.060 0.000 1.112 55 F CA -0.962 57.070 58.000 0.053 0.000 1.096 55 F CB 1.621 40.691 39.000 0.116 0.000 1.129 55 F HN 0.004 8.250 8.300 -0.090 0.000 0.486 56 V N 2.162 122.203 119.914 0.210 0.000 2.470 56 V HA 0.026 nan 4.120 nan 0.000 0.276 56 V C 0.032 176.211 176.094 0.142 0.000 1.040 56 V CA -0.779 61.598 62.300 0.129 0.000 1.008 56 V CB -0.161 31.705 31.823 0.072 0.000 0.990 56 V HN 0.215 8.535 8.190 0.216 0.000 0.477 57 D N 4.235 124.710 120.400 0.124 0.000 2.348 57 D HA 0.009 nan 4.640 nan 0.000 0.253 57 D C -0.470 175.879 176.300 0.082 0.000 1.161 57 D CA 0.275 54.344 54.000 0.116 0.000 0.876 57 D CB 0.964 41.822 40.800 0.096 0.000 1.160 57 D HN 0.068 8.503 8.370 0.108 0.000 0.459 58 V N 6.732 126.695 119.914 0.080 0.000 2.387 58 V HA 0.210 nan 4.120 nan 0.000 0.260 58 V C -1.273 174.856 176.094 0.058 0.000 1.054 58 V CA -2.950 59.387 62.300 0.061 0.000 0.967 58 V CB 0.000 31.857 31.823 0.056 0.000 1.036 58 V HN 0.096 8.345 8.190 0.098 0.000 0.481 59 P HA -0.027 nan 4.420 nan 0.000 0.269 59 P C -0.549 176.779 177.300 0.046 0.000 1.209 59 P CA 0.137 63.264 63.100 0.044 0.000 0.776 59 P CB 0.631 32.353 31.700 0.037 0.000 0.876 60 N N -0.502 118.225 118.700 0.045 0.000 2.758 60 N HA -0.331 nan 4.740 nan 0.000 0.248 60 N C -0.860 174.686 175.510 0.060 0.000 1.076 60 N CA 0.897 53.976 53.050 0.048 0.000 0.696 60 N CB -0.733 37.780 38.487 0.044 0.000 0.979 60 N HN 0.317 8.723 8.380 0.042 0.000 0.550 61 D N 0.643 121.083 120.400 0.066 0.000 2.551 61 D HA 0.057 nan 4.640 nan 0.000 0.223 61 D C -0.745 175.610 176.300 0.091 0.000 1.144 61 D CA -1.116 52.933 54.000 0.082 0.000 1.025 61 D CB -0.209 40.643 40.800 0.087 0.000 1.085 61 D HN -0.057 8.349 8.370 0.061 0.000 0.506 62 S N 4.110 119.866 115.700 0.094 0.000 2.562 62 S HA 0.135 nan 4.470 nan 0.000 0.281 62 S C -0.895 173.784 174.600 0.132 0.000 1.333 62 S CA -0.963 57.296 58.200 0.097 0.000 1.052 62 S CB -0.252 63.002 63.200 0.090 0.000 0.884 62 S HN -0.504 7.825 8.310 0.091 0.035 0.506 63 P HA 0.082 nan 4.420 nan 0.000 0.268 63 P C -1.732 175.685 177.300 0.194 0.000 1.205 63 P CA -0.223 62.966 63.100 0.148 0.000 0.771 63 P CB 0.260 32.017 31.700 0.095 0.000 0.858 64 F N 6.144 126.144 119.950 0.084 0.000 2.334 64 F HA 0.034 nan 4.527 nan 0.000 0.365 64 F C -1.247 174.591 175.800 0.063 0.000 1.124 64 F CA -1.140 56.910 58.000 0.083 0.000 1.166 64 F CB 0.598 39.666 39.000 0.114 0.000 1.355 64 F HN -0.076 8.432 8.300 0.347 0.000 0.532 65 Q N 3.087 122.717 119.800 -0.284 0.000 1.692 65 Q HA -0.555 nan 4.340 nan 0.000 0.332 65 Q C 0.094 176.049 176.000 -0.075 0.000 0.767 65 Q CA 2.418 58.070 55.803 -0.252 0.000 0.934 65 Q CB -1.450 27.047 28.738 -0.402 0.000 2.756 65 Q HN 0.230 8.366 8.270 -0.223 0.000 0.655 66 I N -1.057 119.492 120.570 -0.035 0.000 2.867 66 I HA 0.001 nan 4.170 nan 0.000 0.265 66 I C -0.212 175.943 176.117 0.064 0.000 1.162 66 I CA 0.584 61.891 61.300 0.011 0.000 1.471 66 I CB 1.174 39.175 38.000 0.003 0.000 1.123 66 I HN 0.164 8.343 8.210 -0.053 0.000 0.440 67 V N 2.053 122.037 119.914 0.115 0.000 2.506 67 V HA -0.304 nan 4.120 nan 0.000 0.296 67 V C -0.712 175.488 176.094 0.176 0.000 1.004 67 V CA 0.738 63.142 62.300 0.172 0.000 1.150 67 V CB -1.821 30.167 31.823 0.275 0.000 0.911 67 V HN -0.521 7.739 8.190 0.117 0.000 0.476 68 K N 8.648 129.134 120.400 0.144 0.000 2.118 68 K HA 0.233 nan 4.320 nan 0.000 0.267 68 K C -0.262 176.431 176.600 0.156 0.000 0.991 68 K CA -0.250 56.115 56.287 0.130 0.000 0.916 68 K CB 0.848 33.403 32.500 0.092 0.000 1.041 68 K HN -0.264 7.952 8.250 0.132 0.113 0.455 69 N N 0.118 118.904 118.700 0.143 0.000 2.708 69 N HA -0.260 nan 4.740 nan 0.000 0.251 69 N C -0.731 174.905 175.510 0.211 0.000 1.017 69 N CA 0.834 53.976 53.050 0.153 0.000 0.742 69 N CB -1.890 36.674 38.487 0.127 0.000 0.943 69 N HN 0.765 9.219 8.380 0.123 0.000 0.539 70 P HA -0.251 nan 4.420 nan 0.000 0.215 70 P C 1.355 178.788 177.300 0.221 0.000 1.157 70 P CA 2.845 66.157 63.100 0.353 0.000 0.868 70 P CB 0.033 31.936 31.700 0.339 0.000 0.788 71 R N -1.741 118.831 120.500 0.120 0.000 2.075 71 R HA -0.270 nan 4.340 nan 0.000 0.232 71 R C 2.781 179.072 176.300 -0.015 0.000 1.126 71 R CA 3.569 59.679 56.100 0.016 0.000 0.963 71 R CB -0.374 29.952 30.300 0.044 0.000 0.858 71 R HN -0.439 8.138 8.270 0.145 -0.220 0.435 72 S N 0.875 116.619 115.700 0.072 0.000 2.368 72 S HA -0.284 nan 4.470 nan 0.000 0.225 72 S C 2.214 176.862 174.600 0.081 0.000 1.030 72 S CA 4.403 62.676 58.200 0.122 0.000 0.999 72 S CB -0.401 62.928 63.200 0.215 0.000 0.844 72 S HN -0.092 8.617 8.310 0.108 -0.334 0.459 73 V N 1.351 121.348 119.914 0.139 0.000 2.307 73 V HA -0.329 nan 4.120 nan 0.000 0.245 73 V C 2.044 177.942 176.094 -0.326 0.000 1.045 73 V CA 4.515 66.829 62.300 0.024 0.000 1.024 73 V CB -0.753 31.256 31.823 0.310 0.000 0.651 73 V HN -0.030 8.275 8.190 0.193 0.000 0.449 74 G N -1.565 106.857 108.800 -0.630 0.000 2.422 74 G HA2 -0.338 nan 3.960 nan 0.000 0.218 74 G HA3 -0.338 nan 3.960 nan 0.000 0.218 74 G C 1.122 175.834 174.900 -0.313 0.000 1.146 74 G CA 2.067 46.509 45.100 -1.096 0.000 0.769 74 G HN 0.481 8.391 8.290 -0.454 0.108 0.547 75 K N 2.584 122.825 120.400 -0.266 0.000 2.062 75 K HA -0.192 nan 4.320 nan 0.000 0.205 75 K C 1.797 178.240 176.600 -0.262 0.000 1.051 75 K CA 1.765 57.929 56.287 -0.206 0.000 0.941 75 K CB -0.452 31.979 32.500 -0.115 0.000 0.719 75 K HN 0.095 8.186 8.250 -0.266 0.000 0.440 76 A N -1.399 121.183 122.820 -0.397 0.000 1.940 76 A HA -0.274 nan 4.320 nan 0.000 0.219 76 A C 2.423 179.698 177.584 -0.515 0.000 1.176 76 A CA 3.135 54.769 52.037 -0.672 0.000 0.631 76 A CB -0.909 17.057 19.000 -1.724 0.000 0.814 76 A HN -0.031 7.875 8.150 -0.407 0.000 0.446 77 N N -2.241 116.220 118.700 -0.398 0.000 2.270 77 N HA -0.275 nan 4.740 nan 0.000 0.181 77 N C 2.036 177.395 175.510 -0.250 0.000 1.016 77 N CA 3.549 56.527 53.050 -0.121 0.000 0.870 77 N CB 0.006 38.592 38.487 0.165 0.000 0.979 77 N HN -0.271 7.840 8.380 -0.427 0.013 0.431 78 E N 1.260 121.080 120.200 -0.633 0.000 2.072 78 E HA -0.363 nan 4.350 nan 0.000 0.191 78 E C 1.799 177.987 176.600 -0.687 0.000 0.985 78 E CA 3.272 58.813 56.400 -1.432 0.000 0.801 78 E CB -0.118 28.719 29.700 -1.439 0.000 0.750 78 E HN -0.510 7.507 8.360 -0.411 0.096 0.452 79 Q N -0.417 119.166 119.800 -0.362 0.000 2.050 79 Q HA -0.282 nan 4.340 nan 0.000 0.202 79 Q C 2.468 178.408 176.000 -0.099 0.000 0.980 79 Q CA 3.027 58.732 55.803 -0.164 0.000 0.840 79 Q CB 0.106 28.842 28.738 -0.005 0.000 0.898 79 Q HN -0.465 7.606 8.270 -0.333 0.000 0.424 80 L N -0.533 120.670 121.223 -0.033 0.000 2.046 80 L HA -0.329 nan 4.340 nan 0.000 0.208 80 L C 1.383 178.231 176.870 -0.037 0.000 1.077 80 L CA 2.907 57.758 54.840 0.017 0.000 0.747 80 L CB -0.578 41.523 42.059 0.070 0.000 0.896 80 L HN -0.233 7.971 8.230 -0.042 0.000 0.432 81 A N -1.806 120.956 122.820 -0.097 0.000 1.933 81 A HA -0.400 nan 4.320 nan 0.000 0.218 81 A C 1.863 179.405 177.584 -0.070 0.000 1.175 81 A CA 3.130 55.137 52.037 -0.051 0.000 0.628 81 A CB -1.184 17.765 19.000 -0.085 0.000 0.814 81 A HN 0.262 8.195 8.150 -0.183 0.107 0.444 82 A N -1.780 120.956 122.820 -0.140 0.000 1.877 82 A HA -0.282 nan 4.320 nan 0.000 0.216 82 A C 2.199 179.743 177.584 -0.068 0.000 1.186 82 A CA 3.164 55.139 52.037 -0.104 0.000 0.620 82 A CB -0.615 18.307 19.000 -0.130 0.000 0.822 82 A HN -0.382 7.543 8.150 -0.210 0.099 0.443 83 V N -0.657 119.208 119.914 -0.082 0.000 2.261 83 V HA -0.439 nan 4.120 nan 0.000 0.246 83 V C 1.945 177.981 176.094 -0.096 0.000 1.047 83 V CA 4.607 66.840 62.300 -0.112 0.000 1.015 83 V CB -0.760 30.948 31.823 -0.193 0.000 0.642 83 V HN -0.382 7.754 8.190 -0.090 0.000 0.446 84 V N -1.038 118.843 119.914 -0.056 0.000 2.343 84 V HA -0.455 nan 4.120 nan 0.000 0.247 84 V C 1.693 177.792 176.094 0.008 0.000 1.051 84 V CA 4.554 66.845 62.300 -0.015 0.000 1.036 84 V CB -1.470 30.384 31.823 0.051 0.000 0.654 84 V HN 0.067 8.230 8.190 -0.046 0.000 0.451 85 A N -1.821 121.011 122.820 0.020 0.000 1.972 85 A HA -0.337 nan 4.320 nan 0.000 0.219 85 A C 2.019 179.607 177.584 0.008 0.000 1.169 85 A CA 3.368 55.422 52.037 0.029 0.000 0.635 85 A CB -0.844 18.172 19.000 0.027 0.000 0.810 85 A HN 0.165 8.321 8.150 0.010 0.000 0.446 86 E N -1.899 118.297 120.200 -0.007 0.000 2.028 86 E HA -0.272 nan 4.350 nan 0.000 0.191 86 E C 2.232 178.834 176.600 0.002 0.000 0.988 86 E CA 2.701 59.099 56.400 -0.003 0.000 0.799 86 E CB -0.190 29.508 29.700 -0.004 0.000 0.755 86 E HN -0.420 7.814 8.360 -0.017 0.117 0.447 87 T N -0.971 113.578 114.554 -0.008 0.000 2.746 87 T HA -0.253 nan 4.350 nan 0.000 0.267 87 T C 2.609 177.313 174.700 0.007 0.000 1.039 87 T CA 3.970 66.069 62.100 -0.001 0.000 1.142 87 T CB -0.596 68.258 68.868 -0.022 0.000 0.866 87 T HN -0.294 7.930 8.240 -0.027 0.000 0.444 88 Q N 1.039 120.843 119.800 0.007 0.000 2.124 88 Q HA -0.267 nan 4.340 nan 0.000 0.202 88 Q C 2.681 178.701 176.000 0.034 0.000 0.977 88 Q CA 2.869 58.692 55.803 0.034 0.000 0.850 88 Q CB -0.705 28.064 28.738 0.051 0.000 0.901 88 Q HN 0.191 8.460 8.270 -0.000 0.000 0.429 89 K N 0.151 120.555 120.400 0.007 0.000 2.057 89 K HA -0.242 nan 4.320 nan 0.000 0.207 89 K C 1.121 177.728 176.600 0.011 0.000 1.049 89 K CA 2.661 58.944 56.287 -0.005 0.000 0.931 89 K CB -0.212 32.285 32.500 -0.005 0.000 0.714 89 K HN -0.370 7.771 8.250 0.007 0.114 0.440 90 N N -3.131 115.580 118.700 0.019 0.000 2.521 90 N HA -0.060 nan 4.740 nan 0.000 0.188 90 N C -0.185 175.347 175.510 0.036 0.000 1.146 90 N CA 0.129 53.193 53.050 0.023 0.000 0.893 90 N CB 0.007 38.507 38.487 0.021 0.000 0.975 90 N HN -0.492 7.899 8.380 0.018 0.000 0.451 91 G N -0.746 108.086 108.800 0.053 0.000 2.182 91 G HA2 -0.377 nan 3.960 nan 0.000 0.248 91 G HA3 -0.377 nan 3.960 nan 0.000 0.248 91 G C -1.073 173.869 174.900 0.070 0.000 1.042 91 G CA 0.459 45.606 45.100 0.079 0.000 0.775 91 G HN -0.232 7.866 8.290 0.051 0.222 0.501 92 T N -4.056 110.529 114.554 0.052 0.000 2.952 92 T HA 0.533 nan 4.350 nan 0.000 0.286 92 T C -0.228 174.482 174.700 0.016 0.000 1.024 92 T CA -2.429 59.691 62.100 0.033 0.000 1.029 92 T CB 3.220 72.096 68.868 0.014 0.000 1.094 92 T HN -0.787 7.481 8.240 0.047 0.000 0.515 93 I N 3.097 123.668 120.570 0.001 0.000 2.352 93 I HA 0.211 nan 4.170 nan 0.000 0.290 93 I C -0.832 175.257 176.117 -0.047 0.000 1.036 93 I CA -0.321 60.971 61.300 -0.014 0.000 1.336 93 I CB 0.785 38.808 38.000 0.038 0.000 1.407 93 I HN 0.882 8.987 8.210 0.001 0.106 0.497 94 S N 6.881 122.539 115.700 -0.071 0.000 2.537 94 S HA 0.572 nan 4.470 nan 0.000 0.275 94 S C -0.802 173.787 174.600 -0.019 0.000 1.272 94 S CA -0.749 57.418 58.200 -0.056 0.000 1.050 94 S CB 0.848 64.010 63.200 -0.063 0.000 0.961 94 S HN -0.117 8.120 8.310 -0.123 0.000 0.496 95 V N 4.257 124.170 119.914 -0.001 0.000 2.409 95 V HA 0.494 nan 4.120 nan 0.000 0.290 95 V C -1.534 174.577 176.094 0.029 0.000 1.017 95 V CA -0.626 61.695 62.300 0.035 0.000 0.841 95 V CB 1.679 33.538 31.823 0.060 0.000 1.003 95 V HN 0.293 8.471 8.190 -0.020 0.000 0.426 96 V N 8.184 128.126 119.914 0.046 0.000 2.427 96 V HA 0.699 nan 4.120 nan 0.000 0.286 96 V C -1.298 174.834 176.094 0.063 0.000 1.034 96 V CA -1.280 61.059 62.300 0.066 0.000 0.893 96 V CB 1.198 33.085 31.823 0.107 0.000 0.982 96 V HN 0.829 9.047 8.190 0.045 0.000 0.452 97 L N 6.313 127.576 121.223 0.066 0.000 2.294 97 L HA 0.640 nan 4.340 nan 0.000 0.283 97 L C -0.408 176.514 176.870 0.087 0.000 1.015 97 L CA -1.233 53.643 54.840 0.059 0.000 0.831 97 L CB 0.733 42.821 42.059 0.049 0.000 1.217 97 L HN 0.279 8.552 8.230 0.072 0.000 0.420 98 G N 1.751 110.599 108.800 0.080 0.000 2.588 98 G HA2 0.418 nan 3.960 nan 0.000 0.281 98 G HA3 0.418 nan 3.960 nan 0.000 0.281 98 G C -0.472 174.490 174.900 0.102 0.000 1.236 98 G CA -1.092 44.074 45.100 0.111 0.000 0.969 98 G HN 0.365 8.687 8.290 0.053 0.000 0.504 99 G N 0.346 109.217 108.800 0.119 0.000 2.716 99 G HA2 -0.393 nan 3.960 nan 0.000 0.686 99 G HA3 -0.393 nan 3.960 nan 0.000 0.686 99 G C -1.705 173.281 174.900 0.144 0.000 1.337 99 G CA -0.545 44.653 45.100 0.164 0.000 0.829 99 G HN 0.030 8.286 8.290 0.100 0.095 0.599 100 D N 0.770 121.275 120.400 0.175 0.000 2.354 100 D HA 0.090 nan 4.640 nan 0.000 0.247 100 D C 0.430 176.907 176.300 0.295 0.000 1.138 100 D CA -1.584 52.530 54.000 0.190 0.000 0.958 100 D CB 1.257 42.139 40.800 0.136 0.000 1.144 100 D HN -0.382 8.114 8.370 0.209 0.000 0.458 101 H N -0.520 118.692 119.070 0.238 0.000 2.518 101 H HA -0.342 nan 4.556 nan 0.000 0.292 101 H C 2.229 177.715 175.328 0.262 0.000 1.068 101 H CA 1.993 58.184 56.048 0.239 0.000 1.275 101 H CB 0.205 30.131 29.762 0.273 0.000 1.375 101 H HN 0.145 9.021 8.280 0.430 -0.339 0.563 102 S N 0.953 116.881 115.700 0.381 0.000 2.442 102 S HA -0.316 nan 4.470 nan 0.000 0.236 102 S C 1.943 176.671 174.600 0.213 0.000 1.007 102 S CA 2.838 61.198 58.200 0.267 0.000 0.965 102 S CB -0.098 63.258 63.200 0.259 0.000 0.773 102 S HN 0.071 8.891 8.310 0.398 -0.272 0.504 103 M N 0.527 120.259 119.600 0.220 0.000 2.632 103 M HA -0.121 nan 4.480 nan 0.000 0.256 103 M C 1.236 177.657 176.300 0.202 0.000 1.080 103 M CA -0.585 54.799 55.300 0.139 0.000 1.084 103 M CB -2.049 30.628 32.600 0.128 0.000 1.439 103 M HN -0.332 8.092 8.290 0.273 0.029 0.509 104 A N 0.642 123.633 122.820 0.286 0.000 2.015 104 A HA -0.221 nan 4.320 nan 0.000 0.219 104 A C 1.790 179.514 177.584 0.234 0.000 1.163 104 A CA 2.896 55.111 52.037 0.297 0.000 0.646 104 A CB -1.010 18.216 19.000 0.377 0.000 0.806 104 A HN 0.074 8.245 8.150 0.339 0.183 0.448 105 I N -1.434 119.261 120.570 0.208 0.000 2.127 105 I HA -0.602 nan 4.170 nan 0.000 0.241 105 I C 1.873 178.135 176.117 0.242 0.000 1.075 105 I CA 4.125 65.533 61.300 0.180 0.000 1.334 105 I CB -0.338 37.737 38.000 0.124 0.000 1.040 105 I HN 0.089 8.280 8.210 0.203 0.141 0.405 106 G N -2.413 106.545 108.800 0.264 0.000 2.402 106 G HA2 -0.360 nan 3.960 nan 0.000 0.216 106 G HA3 -0.360 nan 3.960 nan 0.000 0.216 106 G C 0.974 175.997 174.900 0.205 0.000 1.162 106 G CA 1.960 47.228 45.100 0.280 0.000 0.777 106 G HN 0.049 8.776 8.290 0.205 -0.314 0.539 107 S N 1.980 117.795 115.700 0.191 0.000 2.356 107 S HA -0.282 nan 4.470 nan 0.000 0.223 107 S C 2.206 176.935 174.600 0.215 0.000 1.032 107 S CA 3.401 61.735 58.200 0.223 0.000 1.005 107 S CB -0.006 63.364 63.200 0.282 0.000 0.867 107 S HN -0.460 7.964 8.310 0.189 0.000 0.449 108 I N 0.858 121.470 120.570 0.069 0.000 2.500 108 I HA -0.372 nan 4.170 nan 0.000 0.252 108 I C 1.788 177.951 176.117 0.077 0.000 1.142 108 I CA 3.326 64.567 61.300 -0.099 0.000 1.451 108 I CB -0.209 37.679 38.000 -0.186 0.000 1.093 108 I HN 0.317 8.482 8.210 0.105 0.108 0.430 109 S N 1.078 116.872 115.700 0.157 0.000 2.348 109 S HA -0.289 nan 4.470 nan 0.000 0.221 109 S C 2.566 177.290 174.600 0.206 0.000 1.033 109 S CA 4.257 62.581 58.200 0.207 0.000 1.010 109 S CB -0.586 62.833 63.200 0.365 0.000 0.891 109 S HN -0.047 8.371 8.310 0.179 0.000 0.442 110 G N -0.231 108.693 108.800 0.207 0.000 2.440 110 G HA2 -0.306 nan 3.960 nan 0.000 0.218 110 G HA3 -0.306 nan 3.960 nan 0.000 0.218 110 G C 0.629 175.657 174.900 0.214 0.000 1.154 110 G CA 1.995 47.194 45.100 0.165 0.000 0.767 110 G HN -0.082 8.337 8.290 0.214 0.000 0.552 111 H N 2.806 121.960 119.070 0.139 0.000 2.353 111 H HA -0.354 nan 4.556 nan 0.000 0.300 111 H C 1.696 177.122 175.328 0.164 0.000 1.090 111 H CA 2.134 58.296 56.048 0.189 0.000 1.327 111 H CB 0.263 30.196 29.762 0.285 0.000 1.383 111 H HN -0.516 7.962 8.280 0.330 0.000 0.508 112 A N -1.843 121.093 122.820 0.195 0.000 2.067 112 A HA -0.162 nan 4.320 nan 0.000 0.219 112 A C 1.502 179.142 177.584 0.094 0.000 1.158 112 A CA 2.227 54.319 52.037 0.092 0.000 0.661 112 A CB -0.728 18.299 19.000 0.045 0.000 0.801 112 A HN 0.053 8.236 8.150 0.185 0.078 0.452 113 R N -3.042 117.522 120.500 0.107 0.000 2.120 113 R HA -0.230 nan 4.340 nan 0.000 0.234 113 R C 0.905 177.217 176.300 0.020 0.000 1.123 113 R CA 2.388 58.528 56.100 0.067 0.000 0.975 113 R CB 0.253 30.597 30.300 0.073 0.000 0.866 113 R HN -0.252 7.964 8.270 0.140 0.138 0.446 114 V N -4.502 115.413 119.914 0.003 0.000 2.795 114 V HA -0.013 nan 4.120 nan 0.000 0.243 114 V C 0.602 176.491 176.094 -0.341 0.000 1.069 114 V CA 1.238 63.437 62.300 -0.168 0.000 1.089 114 V CB 1.208 32.901 31.823 -0.216 0.000 0.756 114 V HN -0.674 7.543 8.190 0.081 0.022 0.471 115 H N -1.346 117.808 119.070 0.140 0.000 2.418 115 H HA 0.521 nan 4.556 nan 0.000 0.238 115 H C -1.377 173.966 175.328 0.026 0.000 1.403 115 H CA -2.878 53.225 56.048 0.091 0.000 1.419 115 H CB 0.337 30.181 29.762 0.138 0.000 1.463 115 H HN -0.274 8.080 8.280 0.124 0.000 0.515 116 P HA -0.182 nan 4.420 nan 0.000 0.222 116 P C -0.843 176.480 177.300 0.038 0.000 1.147 116 P CA 1.594 64.723 63.100 0.048 0.000 0.790 116 P CB -0.004 31.716 31.700 0.033 0.000 0.780 117 D N -4.411 116.022 120.400 0.056 0.000 2.325 117 D HA -0.036 nan 4.640 nan 0.000 0.225 117 D C 0.130 176.439 176.300 0.016 0.000 1.096 117 D CA -1.558 52.461 54.000 0.031 0.000 0.844 117 D CB -0.819 40.002 40.800 0.035 0.000 0.925 117 D HN 0.267 8.652 8.370 0.089 0.039 0.513 118 L N -2.544 118.679 121.223 0.000 0.000 2.476 118 L HA 0.373 nan 4.340 nan 0.000 0.264 118 L C -0.548 176.309 176.870 -0.021 0.000 1.224 118 L CA 0.118 54.932 54.840 -0.044 0.000 0.821 118 L CB 0.088 42.033 42.059 -0.190 0.000 1.101 118 L HN -0.623 7.533 8.230 0.009 0.079 0.488 119 C N -4.171 115.133 119.300 0.008 0.000 2.779 119 C HA 0.756 nan 4.460 nan 0.000 0.314 119 C C -1.013 174.032 174.990 0.092 0.000 1.231 119 C CA -2.811 56.233 59.018 0.044 0.000 1.652 119 C CB 2.759 30.535 27.740 0.060 0.000 2.198 119 C HN -0.060 8.177 8.230 0.011 0.000 0.483 120 V N 0.093 120.074 119.914 0.113 0.000 2.604 120 V HA 0.791 nan 4.120 nan 0.000 0.305 120 V C -1.598 174.603 176.094 0.178 0.000 1.043 120 V CA -1.093 61.313 62.300 0.176 0.000 0.888 120 V CB 2.625 34.552 31.823 0.174 0.000 0.995 120 V HN 0.848 9.092 8.190 0.090 0.000 0.429 121 I N 4.245 124.939 120.570 0.208 0.000 2.382 121 I HA 0.545 nan 4.170 nan 0.000 0.285 121 I C -1.983 174.250 176.117 0.194 0.000 1.007 121 I CA -0.787 60.617 61.300 0.174 0.000 1.142 121 I CB 2.096 40.184 38.000 0.147 0.000 1.289 121 I HN 0.577 8.927 8.210 0.233 0.000 0.453 122 W N 8.520 129.799 121.300 -0.035 0.000 2.294 122 W HA 0.411 nan 4.660 nan 0.000 0.314 122 W C -2.425 174.105 176.519 0.019 0.000 1.044 122 W CA -0.935 56.410 57.345 -0.000 0.000 1.284 122 W CB 2.117 31.497 29.460 -0.133 0.000 1.231 122 W HN 0.945 9.270 8.180 0.242 0.000 0.419 123 V N 9.348 129.146 119.914 -0.194 0.000 2.328 123 V HA 0.530 nan 4.120 nan 0.000 0.278 123 V C -2.214 173.725 176.094 -0.258 0.000 1.021 123 V CA -0.920 61.176 62.300 -0.341 0.000 0.838 123 V CB -0.156 31.065 31.823 -1.004 0.000 0.999 123 V HN 0.628 8.576 8.190 -0.402 0.000 0.447 124 D N 7.790 128.221 120.400 0.052 0.000 2.683 124 D HA 0.318 nan 4.640 nan 0.000 0.246 124 D C -1.128 175.231 176.300 0.099 0.000 1.238 124 D CA -0.485 53.612 54.000 0.163 0.000 0.759 124 D CB 4.468 45.565 40.800 0.494 0.000 1.349 124 D HN 0.167 8.605 8.370 0.113 0.000 0.426 125 A N 0.047 122.837 122.820 -0.049 0.000 2.123 125 A HA 0.045 nan 4.320 nan 0.000 0.214 125 A C -0.741 176.575 177.584 -0.446 0.000 1.152 125 A CA 1.100 52.966 52.037 -0.285 0.000 0.728 125 A CB 1.243 19.969 19.000 -0.457 0.000 0.814 125 A HN 0.167 8.562 8.150 0.002 -0.244 0.464 126 H N -3.115 116.037 119.070 0.136 0.000 2.621 126 H HA 0.221 nan 4.556 nan 0.000 0.360 126 H C 0.618 175.979 175.328 0.054 0.000 1.163 126 H CA -1.051 55.040 56.048 0.071 0.000 1.194 126 H CB 2.442 32.261 29.762 0.096 0.000 1.649 126 H HN -0.503 8.026 8.280 0.062 -0.212 0.532 127 T N -2.493 112.022 114.554 -0.065 0.000 3.023 127 T HA -0.194 nan 4.350 nan 0.000 0.266 127 T C 0.363 174.955 174.700 -0.180 0.000 1.093 127 T CA 1.685 63.538 62.100 -0.411 0.000 1.129 127 T CB -0.139 68.373 68.868 -0.592 0.000 0.899 127 T HN 0.731 8.934 8.240 -0.061 0.000 0.491 128 D N 0.042 120.422 120.400 -0.033 0.000 2.701 128 D HA -0.339 nan 4.640 nan 0.000 0.235 128 D C -0.948 175.255 176.300 -0.161 0.000 1.155 128 D CA 1.367 55.332 54.000 -0.058 0.000 0.649 128 D CB -2.271 38.586 40.800 0.095 0.000 1.050 128 D HN -0.055 8.321 8.370 0.031 0.013 0.425 129 I N -4.619 115.847 120.570 -0.174 0.000 3.833 129 I HA 0.020 nan 4.170 nan 0.000 0.328 129 I C -1.898 174.110 176.117 -0.181 0.000 1.554 129 I CA -1.335 59.855 61.300 -0.183 0.000 1.116 129 I CB 0.461 38.358 38.000 -0.173 0.000 1.182 129 I HN -0.221 8.205 8.210 -0.165 -0.315 0.459 130 N N 1.814 120.414 118.700 -0.168 0.000 2.518 130 N HA 0.039 nan 4.740 nan 0.000 0.266 130 N C 0.186 175.536 175.510 -0.268 0.000 1.196 130 N CA 0.745 53.692 53.050 -0.172 0.000 0.947 130 N CB 1.314 39.720 38.487 -0.135 0.000 1.098 130 N HN -0.583 7.644 8.380 -0.152 0.061 0.450 131 T N 0.275 114.639 114.554 -0.317 0.000 2.881 131 T HA 0.575 nan 4.350 nan 0.000 0.278 131 T C -0.217 174.229 174.700 -0.423 0.000 0.982 131 T CA -2.606 59.147 62.100 -0.578 0.000 0.989 131 T CB 0.152 68.725 68.868 -0.491 0.000 1.058 131 T HN 0.193 8.298 8.240 -0.224 0.000 0.529 132 P HA -0.053 nan 4.420 nan 0.000 0.223 132 P C -0.320 176.936 177.300 -0.072 0.000 1.144 132 P CA 2.437 65.432 63.100 -0.175 0.000 0.783 132 P CB 0.005 31.677 31.700 -0.047 0.000 0.771 133 L N -5.565 115.605 121.223 -0.089 0.000 2.249 133 L HA -0.019 nan 4.340 nan 0.000 0.207 133 L C 1.821 178.654 176.870 -0.062 0.000 1.090 133 L CA 1.657 56.469 54.840 -0.046 0.000 0.802 133 L CB 0.211 42.262 42.059 -0.013 0.000 0.947 133 L HN -0.658 7.426 8.230 -0.153 0.055 0.453 134 T N -6.422 108.080 114.554 -0.087 0.000 3.057 134 T HA 0.063 nan 4.350 nan 0.000 0.254 134 T C 0.922 175.581 174.700 -0.068 0.000 1.094 134 T CA 0.538 62.593 62.100 -0.074 0.000 1.088 134 T CB 0.543 69.366 68.868 -0.075 0.000 0.934 134 T HN -0.533 7.536 8.240 -0.122 0.098 0.497 135 T N 1.703 116.212 114.554 -0.074 0.000 2.928 135 T HA -0.073 nan 4.350 nan 0.000 0.305 135 T C 0.564 175.243 174.700 -0.035 0.000 1.035 135 T CA 0.682 62.749 62.100 -0.055 0.000 1.145 135 T CB -0.084 68.758 68.868 -0.044 0.000 0.963 135 T HN -0.576 7.611 8.240 -0.089 0.000 0.545 136 S N 2.592 118.276 115.700 -0.027 0.000 2.478 136 S HA -0.054 nan 4.470 nan 0.000 0.222 136 S C -0.697 173.900 174.600 -0.005 0.000 1.008 136 S CA 2.191 60.380 58.200 -0.017 0.000 0.928 136 S CB 0.654 63.845 63.200 -0.015 0.000 0.781 136 S HN 0.639 8.930 8.310 -0.031 0.000 0.518 137 S N -1.110 114.592 115.700 0.002 0.000 2.599 137 S HA 0.212 nan 4.470 nan 0.000 0.294 137 S C -0.375 174.242 174.600 0.029 0.000 1.094 137 S CA -0.992 57.221 58.200 0.021 0.000 0.931 137 S CB 2.691 65.913 63.200 0.037 0.000 1.093 137 S HN -0.776 7.488 8.310 -0.005 0.043 0.488 138 G N -0.552 108.275 108.800 0.045 0.000 3.181 138 G HA2 0.048 nan 3.960 nan 0.000 0.219 138 G HA3 0.048 nan 3.960 nan 0.000 0.219 138 G C -0.624 174.331 174.900 0.091 0.000 1.182 138 G CA -0.509 44.629 45.100 0.063 0.000 0.791 138 G HN 0.567 8.884 8.290 0.044 0.000 0.537 139 N N 2.299 121.061 118.700 0.103 0.000 2.434 139 N HA -0.165 nan 4.740 nan 0.000 0.268 139 N C 0.682 176.298 175.510 0.177 0.000 1.256 139 N CA 0.338 53.495 53.050 0.178 0.000 0.914 139 N CB 0.024 38.674 38.487 0.270 0.000 1.088 139 N HN -0.731 7.600 8.380 0.085 0.100 0.478 140 L N 3.755 125.098 121.223 0.200 0.000 2.376 140 L HA -0.188 nan 4.340 nan 0.000 0.219 140 L C 1.596 178.578 176.870 0.187 0.000 1.133 140 L CA 2.485 57.422 54.840 0.162 0.000 0.816 140 L CB -0.224 41.930 42.059 0.158 0.000 0.933 140 L HN 0.460 8.812 8.230 0.205 0.000 0.449 141 H N -1.995 117.141 119.070 0.111 0.000 2.521 141 H HA -0.154 nan 4.556 nan 0.000 0.286 141 H C 1.018 176.421 175.328 0.124 0.000 1.034 141 H CA 1.740 57.876 56.048 0.147 0.000 1.278 141 H CB -0.577 29.275 29.762 0.150 0.000 1.386 141 H HN 0.099 8.569 8.280 0.514 0.119 0.567 142 G N -2.772 105.782 108.800 -0.409 0.000 3.284 142 G HA2 0.179 nan 3.960 nan 0.000 0.236 142 G HA3 0.179 nan 3.960 nan 0.000 0.236 142 G C -0.905 173.909 174.900 -0.144 0.000 1.158 142 G CA -0.336 44.543 45.100 -0.369 0.000 0.774 142 G HN -0.509 7.604 8.290 -0.225 0.042 0.545 143 Q N -2.261 117.512 119.800 -0.045 0.000 2.113 143 Q HA 0.393 nan 4.340 nan 0.000 0.225 143 Q C -1.712 174.353 176.000 0.108 0.000 0.786 143 Q CA -0.750 55.053 55.803 -0.000 0.000 0.989 143 Q CB -0.272 28.507 28.738 0.069 0.000 1.174 143 Q HN -0.171 7.910 8.270 -0.005 0.186 0.470 144 P HA -0.340 nan 4.420 nan 0.000 0.217 144 P C 0.886 178.231 177.300 0.075 0.000 1.162 144 P CA 3.638 66.809 63.100 0.118 0.000 0.901 144 P CB -0.355 31.452 31.700 0.179 0.000 0.793 145 V N -4.527 115.301 119.914 -0.143 0.000 2.594 145 V HA -0.364 nan 4.120 nan 0.000 0.253 145 V C 1.917 177.944 176.094 -0.111 0.000 1.069 145 V CA 3.416 65.575 62.300 -0.235 0.000 1.082 145 V CB -1.337 30.192 31.823 -0.491 0.000 0.680 145 V HN -0.465 7.593 8.190 -0.221 0.000 0.469 146 A N -0.061 122.688 122.820 -0.118 0.000 1.933 146 A HA -0.184 nan 4.320 nan 0.000 0.218 146 A C 2.055 179.566 177.584 -0.122 0.000 1.175 146 A CA 3.013 54.918 52.037 -0.221 0.000 0.628 146 A CB -0.791 17.888 19.000 -0.535 0.000 0.814 146 A HN -0.261 7.701 8.150 -0.103 0.127 0.444 147 F N -4.556 115.343 119.950 -0.085 0.000 2.407 147 F HA -0.201 nan 4.527 nan 0.000 0.299 147 F C 0.368 176.166 175.800 -0.003 0.000 1.097 147 F CA 2.589 60.601 58.000 0.020 0.000 1.422 147 F CB 0.116 39.064 39.000 -0.086 0.000 1.067 147 F HN -0.802 7.671 8.300 0.302 0.008 0.539 148 L N -4.328 116.976 121.223 0.136 0.000 2.416 148 L HA -0.061 nan 4.340 nan 0.000 0.216 148 L C -0.323 176.556 176.870 0.015 0.000 1.098 148 L CA 0.117 54.992 54.840 0.059 0.000 0.840 148 L CB 0.490 42.571 42.059 0.037 0.000 0.981 148 L HN -1.007 7.147 8.230 0.117 0.146 0.462 149 L N -1.969 119.254 121.223 0.001 0.000 2.367 149 L HA -0.150 nan 4.340 nan 0.000 0.275 149 L C 1.240 178.102 176.870 -0.013 0.000 1.129 149 L CA 0.313 55.143 54.840 -0.017 0.000 0.839 149 L CB 0.054 42.094 42.059 -0.033 0.000 1.133 149 L HN -0.657 7.576 8.230 0.006 0.000 0.453 150 K N 4.619 125.007 120.400 -0.020 0.000 2.057 150 K HA -0.338 nan 4.320 nan 0.000 0.206 150 K C 2.115 178.695 176.600 -0.034 0.000 1.050 150 K CA 3.973 60.243 56.287 -0.027 0.000 0.935 150 K CB 0.013 32.499 32.500 -0.023 0.000 0.715 150 K HN 0.250 8.488 8.250 -0.020 0.000 0.439 151 E N -2.395 117.787 120.200 -0.029 0.000 2.409 151 E HA -0.208 nan 4.350 nan 0.000 0.198 151 E C 0.745 177.329 176.600 -0.028 0.000 1.024 151 E CA 2.282 58.663 56.400 -0.031 0.000 0.861 151 E CB -0.821 28.860 29.700 -0.031 0.000 0.788 151 E HN 0.201 8.546 8.360 -0.026 0.000 0.521 152 L N -2.589 118.623 121.223 -0.018 0.000 2.640 152 L HA 0.133 nan 4.340 nan 0.000 0.230 152 L C -0.970 175.872 176.870 -0.046 0.000 1.123 152 L CA -0.918 53.932 54.840 0.017 0.000 0.900 152 L CB 0.775 42.877 42.059 0.071 0.000 1.146 152 L HN -0.774 7.259 8.230 -0.019 0.186 0.484 153 K N 0.857 121.193 120.400 -0.108 0.000 2.416 153 K HA -0.149 nan 4.320 nan 0.000 0.283 153 K C 0.806 177.265 176.600 -0.234 0.000 1.037 153 K CA 1.561 57.722 56.287 -0.210 0.000 0.995 153 K CB 0.090 32.507 32.500 -0.139 0.000 0.938 153 K HN -0.452 7.590 8.250 -0.073 0.165 0.475 154 G N 6.539 115.116 108.800 -0.372 0.000 2.162 154 G HA2 -0.353 nan 3.960 nan 0.000 0.260 154 G HA3 -0.353 nan 3.960 nan 0.000 0.260 154 G C 0.279 175.057 174.900 -0.205 0.000 0.976 154 G CA 0.703 45.638 45.100 -0.276 0.000 0.655 154 G HN 0.725 8.679 8.290 -0.561 0.000 0.533 155 K N -1.176 119.107 120.400 -0.195 0.000 2.404 155 K HA 0.075 nan 4.320 nan 0.000 0.194 155 K C -0.936 175.710 176.600 0.077 0.000 1.023 155 K CA 0.074 56.346 56.287 -0.025 0.000 1.094 155 K CB 0.715 33.244 32.500 0.047 0.000 0.841 155 K HN -0.454 7.563 8.250 -0.284 0.063 0.523 156 F N -3.588 116.300 119.950 -0.103 0.000 2.619 156 F HA 0.422 nan 4.527 nan 0.000 0.308 156 F C -3.366 172.395 175.800 -0.064 0.000 1.097 156 F CA -4.130 53.812 58.000 -0.097 0.000 0.953 156 F CB -0.062 38.836 39.000 -0.171 0.000 1.287 156 F HN -0.843 7.104 8.300 -0.490 0.059 0.446 157 P HA -0.028 nan 4.420 nan 0.000 0.267 157 P C -1.530 175.820 177.300 0.083 0.000 1.200 157 P CA -0.035 63.153 63.100 0.147 0.000 0.772 157 P CB 0.392 32.297 31.700 0.342 0.000 0.855 158 D N 0.579 120.958 120.400 -0.035 0.000 2.424 158 D HA -0.056 nan 4.640 nan 0.000 0.244 158 D C -0.788 175.365 176.300 -0.245 0.000 1.134 158 D CA 0.297 54.235 54.000 -0.103 0.000 0.881 158 D CB 1.354 42.102 40.800 -0.086 0.000 1.191 158 D HN -0.088 8.275 8.370 -0.012 0.000 0.445 159 V N 3.335 123.148 119.914 -0.168 0.000 2.532 159 V HA 0.257 nan 4.120 nan 0.000 0.295 159 V C -1.564 174.476 176.094 -0.091 0.000 1.041 159 V CA -3.063 59.008 62.300 -0.382 0.000 0.926 159 V CB 1.585 33.383 31.823 -0.041 0.000 0.992 159 V HN 0.071 8.279 8.190 0.029 0.000 0.457 160 P HA -0.071 nan 4.420 nan 0.000 0.265 160 P C -0.635 176.728 177.300 0.105 0.000 1.222 160 P CA 0.856 63.950 63.100 -0.011 0.000 0.767 160 P CB -0.138 31.564 31.700 0.004 0.000 0.801 161 G N 1.659 110.484 108.800 0.043 0.000 2.195 161 G HA2 -0.319 nan 3.960 nan 0.000 0.224 161 G HA3 -0.319 nan 3.960 nan 0.000 0.224 161 G C -0.561 174.176 174.900 -0.272 0.000 0.990 161 G CA 0.268 45.305 45.100 -0.106 0.000 0.639 161 G HN 0.469 8.789 8.290 0.049 0.000 0.514 162 F N -1.280 118.649 119.950 -0.035 0.000 2.698 162 F HA 0.372 nan 4.527 nan 0.000 0.304 162 F C 0.272 175.885 175.800 -0.312 0.000 1.108 162 F CA -1.717 56.126 58.000 -0.262 0.000 1.263 162 F CB 0.197 39.107 39.000 -0.150 0.000 1.013 162 F HN -0.374 8.019 8.300 0.248 0.057 0.532 163 S N 1.751 117.454 115.700 0.004 0.000 2.481 163 S HA -0.159 nan 4.470 nan 0.000 0.231 163 S C 0.842 175.454 174.600 0.019 0.000 0.996 163 S CA 2.026 60.232 58.200 0.010 0.000 0.942 163 S CB -0.722 62.509 63.200 0.052 0.000 0.768 163 S HN 0.026 8.376 8.310 0.068 0.000 0.520 164 W N -2.614 118.709 121.300 0.039 0.000 2.584 164 W HA 0.122 nan 4.660 nan 0.000 0.264 164 W C -0.653 175.896 176.519 0.049 0.000 1.264 164 W CA -1.345 56.013 57.345 0.023 0.000 1.306 164 W CB -0.213 29.239 29.460 -0.012 0.000 1.110 164 W HN -0.618 7.533 8.180 0.028 0.046 0.606 165 V N 2.527 122.023 119.914 -0.697 0.000 2.572 165 V HA -0.060 nan 4.120 nan 0.000 0.291 165 V C -0.231 175.757 176.094 -0.178 0.000 1.039 165 V CA 1.015 62.922 62.300 -0.654 0.000 1.055 165 V CB -0.388 30.998 31.823 -0.728 0.000 0.969 165 V HN -0.761 6.738 8.190 -0.890 0.157 0.482 166 T N 7.941 122.459 114.554 -0.061 0.000 2.815 166 T HA 0.443 nan 4.350 nan 0.000 0.289 166 T C -2.654 172.043 174.700 -0.004 0.000 1.000 166 T CA -2.817 59.276 62.100 -0.011 0.000 0.958 166 T CB 1.097 69.986 68.868 0.035 0.000 0.944 166 T HN -0.017 8.206 8.240 -0.029 0.000 0.442 167 P HA 0.077 nan 4.420 nan 0.000 0.258 167 P C -1.027 176.275 177.300 0.003 0.000 1.187 167 P CA -0.040 63.059 63.100 -0.003 0.000 0.767 167 P CB 0.526 32.214 31.700 -0.021 0.000 0.770 168 C N 1.121 120.428 119.300 0.013 0.000 2.611 168 C HA 0.191 nan 4.460 nan 0.000 0.282 168 C C 0.044 175.035 174.990 0.002 0.000 1.321 168 C CA -1.005 58.022 59.018 0.014 0.000 1.747 168 C CB 0.415 28.172 27.740 0.029 0.000 2.124 168 C HN 0.028 8.268 8.230 0.017 0.000 0.531 169 I N 0.098 120.665 120.570 -0.005 0.000 2.693 169 I HA 0.574 nan 4.170 nan 0.000 0.303 169 I C -1.815 174.292 176.117 -0.016 0.000 1.025 169 I CA -2.039 59.254 61.300 -0.012 0.000 1.086 169 I CB 2.472 40.462 38.000 -0.016 0.000 1.268 169 I HN -0.735 7.473 8.210 -0.003 0.000 0.440 170 S N 3.236 118.927 115.700 -0.015 0.000 2.722 170 S HA 0.385 nan 4.470 nan 0.000 0.292 170 S C 0.996 175.591 174.600 -0.008 0.000 1.135 170 S CA -1.682 56.509 58.200 -0.015 0.000 1.003 170 S CB 2.951 66.143 63.200 -0.014 0.000 1.067 170 S HN -0.100 8.462 8.310 -0.013 -0.261 0.546 171 A N 0.473 123.291 122.820 -0.003 0.000 2.076 171 A HA -0.233 nan 4.320 nan 0.000 0.220 171 A C 1.945 179.567 177.584 0.063 0.000 1.160 171 A CA 3.089 55.135 52.037 0.016 0.000 0.653 171 A CB -0.530 18.476 19.000 0.010 0.000 0.801 171 A HN 0.468 9.056 8.150 -0.009 -0.443 0.455 172 K N -4.047 116.380 120.400 0.046 0.000 2.432 172 K HA -0.123 nan 4.320 nan 0.000 0.196 172 K C 0.483 177.095 176.600 0.020 0.000 1.038 172 K CA 0.689 57.005 56.287 0.047 0.000 0.986 172 K CB -0.419 32.057 32.500 -0.041 0.000 0.782 172 K HN -0.685 7.536 8.250 0.015 0.038 0.485 173 D N -2.074 118.343 120.400 0.029 0.000 2.368 173 D HA 0.136 nan 4.640 nan 0.000 0.218 173 D C -1.653 174.687 176.300 0.066 0.000 1.112 173 D CA 0.040 54.057 54.000 0.028 0.000 0.834 173 D CB 0.928 41.728 40.800 0.001 0.000 0.953 173 D HN -0.113 8.100 8.370 0.023 0.170 0.505 174 I N -1.393 119.230 120.570 0.088 0.000 2.647 174 I HA 0.653 nan 4.170 nan 0.000 0.295 174 I C -3.128 173.012 176.117 0.040 0.000 1.078 174 I CA -0.992 60.316 61.300 0.013 0.000 1.048 174 I CB 2.945 40.849 38.000 -0.160 0.000 1.239 174 I HN -0.929 7.305 8.210 0.129 0.054 0.421 175 V N 6.311 126.241 119.914 0.026 0.000 2.638 175 V HA 0.512 nan 4.120 nan 0.000 0.306 175 V C -1.609 174.528 176.094 0.072 0.000 1.052 175 V CA -1.613 60.738 62.300 0.086 0.000 0.885 175 V CB 3.025 34.968 31.823 0.201 0.000 0.999 175 V HN 0.506 8.718 8.190 0.037 0.000 0.424 176 Y N 5.425 125.849 120.300 0.206 0.000 2.387 176 Y HA 0.756 nan 4.550 nan 0.000 0.330 176 Y C -0.615 175.447 175.900 0.269 0.000 1.133 176 Y CA -1.231 57.014 58.100 0.242 0.000 1.152 176 Y CB 2.679 41.244 38.460 0.175 0.000 1.215 176 Y HN -0.245 8.241 8.280 0.344 0.000 0.466 177 I N 0.566 121.375 120.570 0.398 0.000 2.571 177 I HA 0.302 nan 4.170 nan 0.000 0.289 177 I C -0.758 175.461 176.117 0.171 0.000 1.115 177 I CA -0.574 60.883 61.300 0.262 0.000 1.045 177 I CB 2.834 40.905 38.000 0.117 0.000 1.238 177 I HN 0.657 9.118 8.210 0.418 0.000 0.424 178 G N 3.928 112.821 108.800 0.154 0.000 2.179 178 G HA2 -0.342 nan 3.960 nan 0.000 0.220 178 G HA3 -0.342 nan 3.960 nan 0.000 0.220 178 G C -0.688 174.249 174.900 0.062 0.000 0.990 178 G CA -0.169 44.986 45.100 0.090 0.000 0.646 178 G HN 0.579 8.988 8.290 0.198 0.000 0.517 179 L N 1.802 123.070 121.223 0.075 0.000 2.615 179 L HA -0.331 nan 4.340 nan 0.000 0.284 179 L C -0.383 176.470 176.870 -0.030 0.000 1.237 179 L CA 1.177 56.008 54.840 -0.015 0.000 0.905 179 L CB -0.793 41.228 42.059 -0.062 0.000 1.149 179 L HN -0.716 7.544 8.230 0.140 0.054 0.499 180 R N 1.713 122.164 120.500 -0.080 0.000 2.425 180 R HA 0.192 nan 4.340 nan 0.000 0.299 180 R C -0.697 175.559 176.300 -0.073 0.000 0.830 180 R CA -0.077 55.986 56.100 -0.062 0.000 1.052 180 R CB 1.837 32.114 30.300 -0.037 0.000 1.747 180 R HN 0.623 8.816 8.270 -0.128 0.000 0.472 181 D N 1.182 121.526 120.400 -0.094 0.000 2.586 181 D HA 0.100 nan 4.640 nan 0.000 0.254 181 D C -1.917 174.393 176.300 0.016 0.000 1.248 181 D CA 0.367 54.354 54.000 -0.021 0.000 0.843 181 D CB 1.295 42.113 40.800 0.030 0.000 1.332 181 D HN -0.454 7.840 8.370 -0.127 0.000 0.523 182 V N 1.113 121.002 119.914 -0.042 0.000 2.417 182 V HA 0.168 nan 4.120 nan 0.000 0.291 182 V C -0.068 176.003 176.094 -0.038 0.000 1.024 182 V CA -1.518 60.748 62.300 -0.056 0.000 0.861 182 V CB 1.946 33.700 31.823 -0.116 0.000 0.985 182 V HN -0.225 7.926 8.190 -0.066 0.000 0.436 183 D N 8.064 128.452 120.400 -0.022 0.000 2.368 183 D HA 0.273 nan 4.640 nan 0.000 0.240 183 D C -0.614 175.688 176.300 0.004 0.000 1.169 183 D CA -1.346 52.644 54.000 -0.016 0.000 0.906 183 D CB 0.162 40.949 40.800 -0.023 0.000 1.187 183 D HN -0.300 8.313 8.370 -0.024 -0.257 0.435 184 P HA -0.119 nan 4.420 nan 0.000 0.215 184 P C 1.036 178.384 177.300 0.079 0.000 1.153 184 P CA 2.192 65.319 63.100 0.044 0.000 0.853 184 P CB 0.237 31.943 31.700 0.010 0.000 0.788 185 G N -2.368 106.450 108.800 0.030 0.000 2.433 185 G HA2 -0.389 nan 3.960 nan 0.000 0.216 185 G HA3 -0.389 nan 3.960 nan 0.000 0.216 185 G C 1.057 175.987 174.900 0.050 0.000 1.186 185 G CA 1.810 46.932 45.100 0.037 0.000 0.779 185 G HN 0.527 8.818 8.290 0.003 0.000 0.543 186 E N 1.948 122.142 120.200 -0.011 0.000 2.085 186 E HA -0.462 nan 4.350 nan 0.000 0.194 186 E C 1.854 178.403 176.600 -0.084 0.000 0.994 186 E CA 3.503 59.861 56.400 -0.070 0.000 0.801 186 E CB -0.557 29.079 29.700 -0.107 0.000 0.743 186 E HN -0.084 8.265 8.360 -0.019 0.000 0.453 187 H N 0.839 119.840 119.070 -0.114 0.000 2.352 187 H HA -0.367 nan 4.556 nan 0.000 0.299 187 H C 1.958 177.231 175.328 -0.091 0.000 1.097 187 H CA 3.671 59.633 56.048 -0.142 0.000 1.311 187 H CB 0.577 30.274 29.762 -0.108 0.000 1.377 187 H HN -0.210 8.119 8.280 0.081 0.000 0.504 188 Y N 0.228 120.413 120.300 -0.192 0.000 2.128 188 Y HA -0.423 nan 4.550 nan 0.000 0.284 188 Y C 1.944 177.727 175.900 -0.194 0.000 1.154 188 Y CA 3.594 61.580 58.100 -0.189 0.000 1.149 188 Y CB -0.295 38.112 38.460 -0.088 0.000 0.976 188 Y HN -0.140 8.159 8.280 0.158 0.075 0.505 189 I N -0.859 119.581 120.570 -0.218 0.000 2.127 189 I HA -0.649 nan 4.170 nan 0.000 0.241 189 I C 1.735 177.681 176.117 -0.284 0.000 1.075 189 I CA 4.453 65.603 61.300 -0.251 0.000 1.334 189 I CB 0.009 37.940 38.000 -0.115 0.000 1.040 189 I HN -0.150 7.976 8.210 -0.023 0.070 0.405 190 I N -3.047 117.357 120.570 -0.277 0.000 2.361 190 I HA -0.531 nan 4.170 nan 0.000 0.251 190 I C 1.609 177.585 176.117 -0.236 0.000 1.133 190 I CA 4.092 65.252 61.300 -0.233 0.000 1.413 190 I CB -0.598 37.226 38.000 -0.294 0.000 1.073 190 I HN 0.087 8.128 8.210 -0.282 0.000 0.424 191 K N -0.203 119.973 120.400 -0.373 0.000 2.031 191 K HA -0.153 nan 4.320 nan 0.000 0.205 191 K C 3.015 179.447 176.600 -0.280 0.000 1.049 191 K CA 2.419 58.517 56.287 -0.316 0.000 0.939 191 K CB -0.828 31.413 32.500 -0.432 0.000 0.717 191 K HN -0.259 7.682 8.250 -0.489 0.016 0.438 192 T N 1.933 116.236 114.554 -0.418 0.000 2.708 192 T HA -0.160 nan 4.350 nan 0.000 0.266 192 T C 1.684 176.255 174.700 -0.214 0.000 1.037 192 T CA 3.229 65.103 62.100 -0.376 0.000 1.146 192 T CB -0.076 68.432 68.868 -0.601 0.000 0.865 192 T HN -0.133 7.770 8.240 -0.562 0.000 0.435 193 L N -1.650 119.462 121.223 -0.186 0.000 2.478 193 L HA 0.009 nan 4.340 nan 0.000 0.223 193 L C 0.458 177.293 176.870 -0.058 0.000 1.140 193 L CA 0.132 54.911 54.840 -0.102 0.000 0.842 193 L CB 0.013 42.021 42.059 -0.084 0.000 0.953 193 L HN 0.037 8.129 8.230 -0.230 0.000 0.452 194 G N -2.473 106.289 108.800 -0.064 0.000 2.225 194 G HA2 -0.477 nan 3.960 nan 0.000 0.264 194 G HA3 -0.477 nan 3.960 nan 0.000 0.264 194 G C -0.565 174.344 174.900 0.015 0.000 1.060 194 G CA 0.097 45.182 45.100 -0.025 0.000 0.833 194 G HN -0.670 7.398 8.290 -0.103 0.160 0.498 195 I N -0.480 120.112 120.570 0.037 0.000 2.471 195 I HA -0.253 nan 4.170 nan 0.000 0.286 195 I C -0.657 175.513 176.117 0.088 0.000 1.079 195 I CA 0.310 61.663 61.300 0.089 0.000 1.398 195 I CB 0.533 38.614 38.000 0.136 0.000 1.403 195 I HN -0.515 7.702 8.210 0.011 0.000 0.530 196 K N 9.132 129.486 120.400 -0.077 0.000 2.379 196 K HA -0.018 nan 4.320 nan 0.000 0.284 196 K C -1.744 174.762 176.600 -0.157 0.000 1.044 196 K CA 0.028 56.086 56.287 -0.382 0.000 0.974 196 K CB 0.660 32.606 32.500 -0.923 0.000 0.962 196 K HN 0.374 8.608 8.250 -0.026 0.000 0.474 197 Y N -0.516 119.561 120.300 -0.372 0.000 2.597 197 Y HA 0.617 nan 4.550 nan 0.000 0.340 197 Y C -1.630 173.946 175.900 -0.540 0.000 1.097 197 Y CA -2.690 55.283 58.100 -0.211 0.000 1.037 197 Y CB 3.472 41.906 38.460 -0.043 0.000 1.305 197 Y HN -0.427 7.239 8.280 -1.024 0.000 0.463 198 F N 1.764 121.792 119.950 0.129 0.000 2.532 198 F HA 0.296 nan 4.527 nan 0.000 0.365 198 F C -0.946 174.946 175.800 0.153 0.000 1.112 198 F CA -1.325 56.703 58.000 0.046 0.000 1.082 198 F CB 1.648 40.643 39.000 -0.007 0.000 1.319 198 F HN 0.286 8.827 8.300 0.402 0.000 0.457 199 S N 3.518 119.412 115.700 0.323 0.000 2.634 199 S HA 0.436 nan 4.470 nan 0.000 0.261 199 S C 1.684 176.377 174.600 0.155 0.000 1.271 199 S CA -0.674 57.655 58.200 0.215 0.000 0.985 199 S CB 1.508 64.815 63.200 0.178 0.000 0.968 199 S HN 0.598 9.348 8.310 0.329 -0.242 0.568 200 M N 0.125 119.783 119.600 0.097 0.000 2.195 200 M HA -0.301 nan 4.480 nan 0.000 0.260 200 M C 2.087 178.430 176.300 0.072 0.000 1.066 200 M CA 1.923 57.268 55.300 0.075 0.000 1.089 200 M CB -1.912 30.718 32.600 0.050 0.000 1.377 200 M HN 0.594 8.928 8.290 0.074 0.000 0.411 201 T N -1.124 113.474 114.554 0.072 0.000 2.867 201 T HA -0.252 nan 4.350 nan 0.000 0.268 201 T C 2.125 176.867 174.700 0.070 0.000 1.057 201 T CA 4.580 66.715 62.100 0.060 0.000 1.136 201 T CB -0.546 68.350 68.868 0.047 0.000 0.874 201 T HN -0.322 7.933 8.240 0.079 0.032 0.466 202 E N 1.322 121.586 120.200 0.106 0.000 2.152 202 E HA -0.145 nan 4.350 nan 0.000 0.192 202 E C 2.090 178.765 176.600 0.125 0.000 0.983 202 E CA 2.735 59.215 56.400 0.134 0.000 0.818 202 E CB -0.540 29.295 29.700 0.225 0.000 0.758 202 E HN -0.325 8.012 8.360 0.127 0.099 0.467 203 V N 1.293 121.272 119.914 0.109 0.000 2.295 203 V HA -0.459 nan 4.120 nan 0.000 0.246 203 V C 2.028 178.135 176.094 0.021 0.000 1.049 203 V CA 4.669 66.995 62.300 0.043 0.000 1.024 203 V CB -0.971 30.876 31.823 0.040 0.000 0.648 203 V HN -0.161 8.107 8.190 0.130 0.000 0.447 204 D N -0.675 119.744 120.400 0.033 0.000 2.104 204 D HA -0.218 nan 4.640 nan 0.000 0.194 204 D C 1.837 178.145 176.300 0.013 0.000 0.994 204 D CA 3.036 57.048 54.000 0.020 0.000 0.830 204 D CB -0.412 40.403 40.800 0.026 0.000 0.959 204 D HN -0.004 8.395 8.370 0.047 0.000 0.452 205 K N -1.306 119.108 120.400 0.023 0.000 2.057 205 K HA -0.178 nan 4.320 nan 0.000 0.206 205 K C 1.748 178.353 176.600 0.009 0.000 1.050 205 K CA 2.489 58.787 56.287 0.018 0.000 0.935 205 K CB 0.643 33.158 32.500 0.026 0.000 0.715 205 K HN -0.600 7.671 8.250 0.035 0.000 0.439 206 L N -5.313 115.917 121.223 0.011 0.000 2.298 206 L HA 0.057 nan 4.340 nan 0.000 0.209 206 L C 0.133 176.977 176.870 -0.043 0.000 1.084 206 L CA 0.324 55.159 54.840 -0.008 0.000 0.816 206 L CB 1.243 43.305 42.059 0.005 0.000 0.967 206 L HN -0.241 7.899 8.230 0.025 0.106 0.460 207 G N -2.747 106.020 108.800 -0.054 0.000 2.785 207 G HA2 -0.266 nan 3.960 nan 0.000 0.686 207 G HA3 -0.266 nan 3.960 nan 0.000 0.686 207 G C -0.131 174.685 174.900 -0.140 0.000 1.155 207 G CA -0.568 44.477 45.100 -0.092 0.000 0.760 207 G HN -0.301 7.859 8.290 -0.033 0.109 0.624 208 I N 2.127 122.592 120.570 -0.175 0.000 2.315 208 I HA -0.358 nan 4.170 nan 0.000 0.251 208 I C 1.134 177.110 176.117 -0.235 0.000 1.125 208 I CA 1.668 62.849 61.300 -0.198 0.000 1.392 208 I CB -0.271 37.624 38.000 -0.174 0.000 1.065 208 I HN 0.652 8.763 8.210 -0.166 0.000 0.424 209 G N -2.188 106.404 108.800 -0.346 0.000 2.446 209 G HA2 -0.339 nan 3.960 nan 0.000 0.217 209 G HA3 -0.339 nan 3.960 nan 0.000 0.217 209 G C 1.442 176.299 174.900 -0.073 0.000 1.168 209 G CA 2.268 47.231 45.100 -0.228 0.000 0.771 209 G HN 0.248 8.297 8.290 -0.366 0.021 0.551 210 K N 1.388 121.724 120.400 -0.108 0.000 2.155 210 K HA -0.084 nan 4.320 nan 0.000 0.203 210 K C 2.200 178.688 176.600 -0.187 0.000 1.052 210 K CA 1.607 57.839 56.287 -0.092 0.000 0.948 210 K CB -0.273 32.191 32.500 -0.060 0.000 0.728 210 K HN -0.663 7.511 8.250 -0.127 0.000 0.448 211 V N 1.053 120.792 119.914 -0.292 0.000 2.332 211 V HA -0.444 nan 4.120 nan 0.000 0.248 211 V C 2.273 177.968 176.094 -0.664 0.000 1.055 211 V CA 4.793 66.703 62.300 -0.650 0.000 1.038 211 V CB -0.669 30.787 31.823 -0.613 0.000 0.651 211 V HN -0.200 7.853 8.190 -0.228 0.000 0.450 212 M N -2.594 116.763 119.600 -0.404 0.000 2.175 212 M HA -0.310 nan 4.480 nan 0.000 0.264 212 M C 2.266 178.246 176.300 -0.533 0.000 1.063 212 M CA 1.360 56.346 55.300 -0.524 0.000 1.119 212 M CB -1.777 30.653 32.600 -0.284 0.000 1.377 212 M HN -0.171 7.971 8.290 -0.247 0.000 0.415 213 E N 0.770 120.848 120.200 -0.203 0.000 2.058 213 E HA -0.404 nan 4.350 nan 0.000 0.194 213 E C 2.433 179.022 176.600 -0.018 0.000 0.997 213 E CA 3.526 59.909 56.400 -0.029 0.000 0.801 213 E CB -0.220 29.489 29.700 0.015 0.000 0.746 213 E HN -0.500 7.696 8.360 -0.150 0.074 0.450 214 E N -2.003 118.153 120.200 -0.073 0.000 2.107 214 E HA -0.267 nan 4.350 nan 0.000 0.191 214 E C 2.609 179.275 176.600 0.109 0.000 0.982 214 E CA 2.911 59.342 56.400 0.051 0.000 0.809 214 E CB 0.129 29.907 29.700 0.129 0.000 0.756 214 E HN -0.173 8.095 8.360 -0.153 0.000 0.459 215 T N -0.100 114.410 114.554 -0.074 0.000 2.821 215 T HA -0.176 nan 4.350 nan 0.000 0.267 215 T C 1.935 176.737 174.700 0.170 0.000 1.046 215 T CA 4.127 66.262 62.100 0.058 0.000 1.139 215 T CB -0.624 68.178 68.868 -0.109 0.000 0.871 215 T HN -0.127 7.921 8.240 -0.320 0.000 0.454 216 F N 1.365 121.375 119.950 0.099 0.000 2.146 216 F HA -0.148 nan 4.527 nan 0.000 0.298 216 F C 1.899 177.752 175.800 0.089 0.000 1.096 216 F CA 0.787 58.833 58.000 0.077 0.000 1.275 216 F CB -0.906 38.115 39.000 0.035 0.000 1.008 216 F HN -0.089 8.051 8.300 -0.266 0.000 0.480 217 S N -0.069 115.798 115.700 0.278 0.000 2.423 217 S HA -0.355 nan 4.470 nan 0.000 0.231 217 S C 2.155 176.877 174.600 0.203 0.000 1.014 217 S CA 3.201 61.519 58.200 0.196 0.000 0.965 217 S CB -0.507 62.785 63.200 0.154 0.000 0.785 217 S HN -0.031 8.424 8.310 0.242 0.000 0.495 218 Y N 3.473 123.841 120.300 0.114 0.000 2.206 218 Y HA -0.214 nan 4.550 nan 0.000 0.292 218 Y C 0.419 176.371 175.900 0.087 0.000 1.123 218 Y CA 3.101 61.255 58.100 0.090 0.000 1.142 218 Y CB 0.599 39.118 38.460 0.098 0.000 1.006 218 Y HN -0.453 7.931 8.280 0.357 0.110 0.518 219 L N -4.096 117.229 121.223 0.170 0.000 2.307 219 L HA -0.083 nan 4.340 nan 0.000 0.211 219 L C 0.950 177.834 176.870 0.023 0.000 1.099 219 L CA 2.278 57.148 54.840 0.049 0.000 0.816 219 L CB 0.767 42.948 42.059 0.203 0.000 0.952 219 L HN 0.049 8.482 8.230 0.339 0.000 0.455 220 L N -5.247 116.019 121.223 0.072 0.000 2.966 220 L HA 0.331 nan 4.340 nan 0.000 0.262 220 L C 1.270 178.149 176.870 0.016 0.000 1.165 220 L CA -0.530 54.327 54.840 0.028 0.000 0.978 220 L CB -0.477 41.593 42.059 0.018 0.000 1.337 220 L HN 0.574 8.785 8.230 0.139 0.103 0.563 221 G N 0.634 109.449 108.800 0.026 0.000 2.440 221 G HA2 -0.326 nan 3.960 nan 0.000 0.218 221 G HA3 -0.326 nan 3.960 nan 0.000 0.218 221 G C 0.574 175.473 174.900 -0.002 0.000 1.154 221 G CA 2.168 47.281 45.100 0.022 0.000 0.767 221 G HN -0.388 7.923 8.290 0.034 0.000 0.552 222 R N -1.347 119.139 120.500 -0.023 0.000 2.064 222 R HA 0.027 nan 4.340 nan 0.000 0.221 222 R C -0.149 176.138 176.300 -0.023 0.000 1.136 222 R CA 1.097 57.181 56.100 -0.025 0.000 0.980 222 R CB 0.706 30.982 30.300 -0.040 0.000 0.876 222 R HN 0.080 8.327 8.270 -0.039 0.000 0.437 223 K N -1.107 119.277 120.400 -0.027 0.000 2.378 223 K HA 0.132 nan 4.320 nan 0.000 0.252 223 K C -1.636 174.951 176.600 -0.023 0.000 0.931 223 K CA -1.069 55.205 56.287 -0.022 0.000 0.794 223 K CB 1.825 34.313 32.500 -0.021 0.000 1.181 223 K HN -0.098 8.131 8.250 -0.035 0.000 0.425 224 K N 2.114 122.500 120.400 -0.024 0.000 2.297 224 K HA 0.068 nan 4.320 nan 0.000 0.286 224 K C -0.816 175.768 176.600 -0.026 0.000 1.053 224 K CA -0.588 55.679 56.287 -0.034 0.000 0.940 224 K CB 0.202 32.676 32.500 -0.042 0.000 1.019 224 K HN 0.162 8.399 8.250 -0.021 0.000 0.475 225 R N 1.287 121.770 120.500 -0.028 0.000 2.774 225 R HA 0.477 nan 4.340 nan 0.000 0.272 225 R C -2.900 173.379 176.300 -0.034 0.000 1.000 225 R CA -3.052 53.036 56.100 -0.020 0.000 0.906 225 R CB -0.430 29.866 30.300 -0.007 0.000 1.227 225 R HN 0.010 8.260 8.270 -0.033 0.000 0.468 226 P HA 0.041 nan 4.420 nan 0.000 0.267 226 P C -1.940 175.355 177.300 -0.008 0.000 1.201 226 P CA 0.303 63.359 63.100 -0.073 0.000 0.775 226 P CB 0.472 32.063 31.700 -0.183 0.000 0.854 227 I N 0.037 120.628 120.570 0.035 0.000 2.474 227 I HA 0.451 nan 4.170 nan 0.000 0.294 227 I C -1.807 174.409 176.117 0.166 0.000 1.005 227 I CA -1.005 60.346 61.300 0.085 0.000 1.113 227 I CB 3.320 41.360 38.000 0.065 0.000 1.289 227 I HN 0.161 8.386 8.210 0.025 0.000 0.436 228 H N 7.838 126.972 119.070 0.108 0.000 2.551 228 H HA 0.594 nan 4.556 nan 0.000 0.321 228 H C -2.290 173.120 175.328 0.137 0.000 1.028 228 H CA -1.744 54.411 56.048 0.179 0.000 1.215 228 H CB 2.540 32.399 29.762 0.161 0.000 1.414 228 H HN 0.727 9.141 8.280 0.224 0.000 0.480 229 L N 7.524 128.749 121.223 0.003 0.000 2.280 229 L HA 0.566 nan 4.340 nan 0.000 0.287 229 L C -2.804 174.101 176.870 0.058 0.000 1.023 229 L CA -1.205 53.677 54.840 0.070 0.000 0.819 229 L CB 2.459 44.540 42.059 0.038 0.000 1.212 229 L HN 0.776 8.882 8.230 -0.208 0.000 0.420 230 S N 6.866 122.623 115.700 0.094 0.000 2.448 230 S HA 0.353 nan 4.470 nan 0.000 0.320 230 S C -1.975 172.490 174.600 -0.225 0.000 1.071 230 S CA -1.296 56.879 58.200 -0.041 0.000 1.113 230 S CB 0.731 63.815 63.200 -0.193 0.000 0.972 230 S HN 0.493 8.867 8.310 0.107 0.000 0.465 231 F N 8.577 128.389 119.950 -0.229 0.000 2.332 231 F HA 0.423 nan 4.527 nan 0.000 0.368 231 F C -2.420 173.207 175.800 -0.288 0.000 1.110 231 F CA -1.701 56.171 58.000 -0.213 0.000 1.087 231 F CB 2.346 41.264 39.000 -0.136 0.000 1.235 231 F HN 0.801 9.018 8.300 0.041 0.108 0.470 232 D N 7.989 128.299 120.400 -0.151 0.000 2.280 232 D HA 0.222 nan 4.640 nan 0.000 0.243 232 D C 0.432 176.862 176.300 0.217 0.000 1.129 232 D CA -0.833 53.121 54.000 -0.076 0.000 0.848 232 D CB 1.672 42.481 40.800 0.014 0.000 1.107 232 D HN 0.624 8.789 8.370 -0.340 0.000 0.471 233 V N 6.132 126.178 119.914 0.220 0.000 2.688 233 V HA -0.381 nan 4.120 nan 0.000 0.256 233 V C 0.840 177.070 176.094 0.227 0.000 1.084 233 V CA 2.985 65.429 62.300 0.240 0.000 1.103 233 V CB -0.068 31.826 31.823 0.118 0.000 0.688 233 V HN 0.128 8.387 8.190 0.115 0.000 0.480 234 D N -1.558 118.964 120.400 0.203 0.000 2.378 234 D HA -0.135 nan 4.640 nan 0.000 0.227 234 D C 1.954 178.346 176.300 0.154 0.000 1.012 234 D CA 1.462 55.578 54.000 0.193 0.000 0.905 234 D CB -1.494 39.454 40.800 0.246 0.000 0.895 234 D HN 0.028 8.829 8.370 0.197 -0.313 0.532 235 G N -1.076 107.818 108.800 0.157 0.000 2.443 235 G HA2 -0.198 nan 3.960 nan 0.000 0.219 235 G HA3 -0.198 nan 3.960 nan 0.000 0.219 235 G C -0.700 174.288 174.900 0.146 0.000 1.131 235 G CA 0.998 46.153 45.100 0.092 0.000 0.775 235 G HN 0.204 8.419 8.290 0.196 0.192 0.547 236 L N -2.085 119.274 121.223 0.228 0.000 2.421 236 L HA 0.270 nan 4.340 nan 0.000 0.263 236 L C -0.656 176.369 176.870 0.258 0.000 1.122 236 L CA -0.994 53.998 54.840 0.253 0.000 0.804 236 L CB 0.582 42.808 42.059 0.278 0.000 1.150 236 L HN -0.697 7.668 8.230 0.263 0.022 0.457 237 D N 1.966 122.564 120.400 0.331 0.000 2.472 237 D HA -0.067 nan 4.640 nan 0.000 0.237 237 D C -0.065 176.334 176.300 0.164 0.000 1.141 237 D CA 0.138 54.276 54.000 0.231 0.000 0.875 237 D CB 1.479 42.420 40.800 0.236 0.000 1.192 237 D HN 0.105 8.725 8.370 0.416 0.000 0.450 238 P HA -0.163 nan 4.420 nan 0.000 0.223 238 P C -0.165 177.108 177.300 -0.046 0.000 1.144 238 P CA 1.448 64.569 63.100 0.036 0.000 0.783 238 P CB 0.052 31.765 31.700 0.023 0.000 0.771 239 V N -4.217 115.582 119.914 -0.191 0.000 2.515 239 V HA -0.221 nan 4.120 nan 0.000 0.250 239 V C 1.577 177.410 176.094 -0.436 0.000 1.058 239 V CA 3.413 65.472 62.300 -0.403 0.000 1.064 239 V CB -0.073 31.345 31.823 -0.674 0.000 0.675 239 V HN -0.242 8.090 8.190 -0.172 -0.246 0.461 240 F N -3.990 116.001 119.950 0.068 0.000 2.383 240 F HA 0.142 nan 4.527 nan 0.000 0.287 240 F C 0.494 176.347 175.800 0.088 0.000 1.069 240 F CA 1.578 59.633 58.000 0.092 0.000 1.402 240 F CB 0.817 39.912 39.000 0.158 0.000 1.116 240 F HN -0.115 7.984 8.300 -0.111 0.135 0.549 241 T N -4.488 110.218 114.554 0.254 0.000 3.427 241 T HA 0.530 nan 4.350 nan 0.000 0.306 241 T C -1.642 173.126 174.700 0.114 0.000 1.733 241 T CA -3.148 59.054 62.100 0.171 0.000 1.599 241 T CB -0.789 68.187 68.868 0.179 0.000 0.964 241 T HN -0.357 8.043 8.240 0.266 0.000 0.701 242 P HA -0.078 nan 4.420 nan 0.000 0.222 242 P C -0.239 177.093 177.300 0.054 0.000 1.153 242 P CA 0.940 64.071 63.100 0.052 0.000 0.798 242 P CB 0.063 31.778 31.700 0.024 0.000 0.796 243 A N 0.164 123.018 122.820 0.056 0.000 3.077 243 A HA 0.181 nan 4.320 nan 0.000 0.255 243 A C -1.877 175.741 177.584 0.056 0.000 1.728 243 A CA -0.362 51.705 52.037 0.048 0.000 1.383 243 A CB -1.060 17.965 19.000 0.041 0.000 1.097 243 A HN -0.211 7.975 8.150 0.061 0.000 0.634 244 T N -2.539 112.055 114.554 0.066 0.000 2.887 244 T HA 0.366 nan 4.350 nan 0.000 0.292 244 T C 0.364 175.106 174.700 0.069 0.000 1.087 244 T CA -1.310 60.836 62.100 0.077 0.000 1.009 244 T CB 2.299 71.236 68.868 0.114 0.000 1.203 244 T HN -0.471 7.746 8.240 0.065 0.062 0.518 245 G N -0.183 108.656 108.800 0.065 0.000 2.464 245 G HA2 -0.022 nan 3.960 nan 0.000 0.217 245 G HA3 -0.022 nan 3.960 nan 0.000 0.217 245 G C -0.787 174.160 174.900 0.078 0.000 1.138 245 G CA 1.141 46.267 45.100 0.043 0.000 0.793 245 G HN 0.533 8.866 8.290 0.071 0.000 0.539 246 T N 0.573 115.209 114.554 0.137 0.000 3.504 246 T HA 0.437 nan 4.350 nan 0.000 0.286 246 T C -2.567 172.278 174.700 0.242 0.000 1.530 246 T CA -2.674 59.535 62.100 0.181 0.000 1.652 246 T CB 0.578 69.543 68.868 0.162 0.000 0.895 246 T HN -0.369 7.965 8.240 0.157 0.000 0.674 247 P HA 0.056 nan 4.420 nan 0.000 0.276 247 P C -1.586 175.785 177.300 0.118 0.000 1.230 247 P CA -0.254 62.928 63.100 0.136 0.000 0.776 247 P CB 0.724 32.479 31.700 0.093 0.000 0.888 248 V N 1.645 121.614 119.914 0.093 0.000 2.483 248 V HA 0.162 nan 4.120 nan 0.000 0.297 248 V C -0.437 175.681 176.094 0.041 0.000 1.027 248 V CA -1.161 61.174 62.300 0.058 0.000 0.855 248 V CB 2.331 34.165 31.823 0.019 0.000 0.995 248 V HN -0.066 8.178 8.190 0.090 0.000 0.424 249 V N 1.499 121.433 119.914 0.033 0.000 2.999 249 V HA 0.280 nan 4.120 nan 0.000 0.307 249 V C 1.045 177.156 176.094 0.029 0.000 1.084 249 V CA -0.462 61.854 62.300 0.027 0.000 1.155 249 V CB -0.179 31.653 31.823 0.015 0.000 0.975 249 V HN 0.520 8.730 8.190 0.033 0.000 0.490 250 G N 3.768 112.590 108.800 0.037 0.000 2.204 250 G HA2 -0.294 nan 3.960 nan 0.000 0.244 250 G HA3 -0.294 nan 3.960 nan 0.000 0.244 250 G C -0.971 173.965 174.900 0.060 0.000 1.062 250 G CA -0.135 44.991 45.100 0.044 0.000 0.798 250 G HN 0.107 8.603 8.290 0.035 -0.185 0.496 251 G N -1.491 107.362 108.800 0.088 0.000 2.583 251 G HA2 0.394 nan 3.960 nan 0.000 0.280 251 G HA3 0.394 nan 3.960 nan 0.000 0.280 251 G C -0.947 174.038 174.900 0.141 0.000 1.376 251 G CA -1.730 43.434 45.100 0.107 0.000 1.043 251 G HN -0.448 8.202 8.290 0.094 -0.304 0.538 252 L N -0.034 121.273 121.223 0.140 0.000 2.461 252 L HA 0.198 nan 4.340 nan 0.000 0.272 252 L C 0.177 177.147 176.870 0.167 0.000 1.197 252 L CA 0.394 55.310 54.840 0.126 0.000 0.836 252 L CB 0.433 42.557 42.059 0.108 0.000 1.105 252 L HN -0.178 8.130 8.230 0.130 0.000 0.477 253 S N 1.979 117.733 115.700 0.091 0.000 2.669 253 S HA 0.182 nan 4.470 nan 0.000 0.270 253 S C 0.355 174.740 174.600 -0.358 0.000 1.225 253 S CA -1.263 56.916 58.200 -0.036 0.000 0.991 253 S CB 1.761 64.986 63.200 0.042 0.000 0.987 253 S HN 0.206 8.874 8.310 0.064 -0.319 0.552 254 Y N 3.963 123.549 120.300 -1.190 0.000 2.165 254 Y HA -0.386 nan 4.550 nan 0.000 0.286 254 Y C 1.459 177.152 175.900 -0.346 0.000 1.155 254 Y CA 4.325 61.938 58.100 -0.810 0.000 1.164 254 Y CB -0.128 37.757 38.460 -0.959 0.000 0.978 254 Y HN 0.658 7.715 8.280 -2.039 0.000 0.513 255 R N -2.750 117.700 120.500 -0.083 0.000 2.073 255 R HA -0.419 nan 4.340 nan 0.000 0.234 255 R C 2.443 178.731 176.300 -0.021 0.000 1.134 255 R CA 4.136 60.227 56.100 -0.015 0.000 0.952 255 R CB -0.558 29.756 30.300 0.023 0.000 0.850 255 R HN 0.267 8.467 8.270 -0.112 0.003 0.433 256 E N -0.929 119.255 120.200 -0.027 0.000 2.106 256 E HA -0.313 nan 4.350 nan 0.000 0.192 256 E C 2.624 179.257 176.600 0.055 0.000 0.984 256 E CA 2.498 58.913 56.400 0.025 0.000 0.806 256 E CB -0.371 29.336 29.700 0.011 0.000 0.750 256 E HN -0.502 7.751 8.360 -0.050 0.078 0.458 257 G N -0.226 108.568 108.800 -0.011 0.000 2.446 257 G HA2 -0.291 nan 3.960 nan 0.000 0.217 257 G HA3 -0.291 nan 3.960 nan 0.000 0.217 257 G C 1.057 175.918 174.900 -0.065 0.000 1.168 257 G CA 2.046 47.159 45.100 0.022 0.000 0.771 257 G HN 0.201 8.450 8.290 -0.069 0.000 0.551 258 L N 1.320 122.425 121.223 -0.196 0.000 2.083 258 L HA -0.376 nan 4.340 nan 0.000 0.209 258 L C 1.573 178.406 176.870 -0.061 0.000 1.083 258 L CA 2.641 57.366 54.840 -0.191 0.000 0.752 258 L CB -0.171 41.737 42.059 -0.250 0.000 0.899 258 L HN -0.171 7.895 8.230 -0.272 0.000 0.433 259 Y N 0.141 120.392 120.300 -0.082 0.000 2.224 259 Y HA -0.449 nan 4.550 nan 0.000 0.289 259 Y C 2.000 177.892 175.900 -0.012 0.000 1.146 259 Y CA 4.140 62.217 58.100 -0.038 0.000 1.182 259 Y CB 0.039 38.476 38.460 -0.038 0.000 0.983 259 Y HN -0.082 8.191 8.280 0.117 0.077 0.524 260 I N -1.365 119.242 120.570 0.061 0.000 2.142 260 I HA -0.651 nan 4.170 nan 0.000 0.240 260 I C 1.553 177.667 176.117 -0.005 0.000 1.078 260 I CA 4.503 65.823 61.300 0.033 0.000 1.343 260 I CB 0.035 38.100 38.000 0.109 0.000 1.046 260 I HN -0.029 8.157 8.210 0.126 0.099 0.405 261 T N -1.395 113.155 114.554 -0.007 0.000 2.788 261 T HA -0.348 nan 4.350 nan 0.000 0.268 261 T C 2.125 176.788 174.700 -0.062 0.000 1.044 261 T CA 4.257 66.331 62.100 -0.043 0.000 1.139 261 T CB -0.904 67.895 68.868 -0.115 0.000 0.867 261 T HN -0.329 7.911 8.240 0.001 0.000 0.454 262 E N 1.597 121.729 120.200 -0.113 0.000 2.077 262 E HA -0.373 nan 4.350 nan 0.000 0.193 262 E C 2.527 179.090 176.600 -0.062 0.000 0.989 262 E CA 3.324 59.665 56.400 -0.098 0.000 0.800 262 E CB -0.222 29.379 29.700 -0.165 0.000 0.746 262 E HN 0.100 8.377 8.360 -0.139 0.000 0.452 263 E N -1.166 118.937 120.200 -0.162 0.000 2.106 263 E HA -0.228 nan 4.350 nan 0.000 0.192 263 E C 2.588 179.263 176.600 0.125 0.000 0.984 263 E CA 2.241 58.626 56.400 -0.025 0.000 0.806 263 E CB -0.322 29.366 29.700 -0.020 0.000 0.750 263 E HN -0.538 7.655 8.360 -0.278 0.000 0.458 264 I N -0.395 120.262 120.570 0.146 0.000 2.252 264 I HA -0.440 nan 4.170 nan 0.000 0.245 264 I C 2.252 178.356 176.117 -0.021 0.000 1.102 264 I CA 3.722 65.087 61.300 0.107 0.000 1.385 264 I CB 0.191 38.256 38.000 0.108 0.000 1.064 264 I HN -0.360 7.831 8.210 0.094 0.075 0.414 265 Y N 0.809 121.049 120.300 -0.100 0.000 2.165 265 Y HA -0.526 nan 4.550 nan 0.000 0.286 265 Y C 1.440 177.297 175.900 -0.072 0.000 1.155 265 Y CA 3.815 61.857 58.100 -0.096 0.000 1.164 265 Y CB -0.185 38.221 38.460 -0.090 0.000 0.978 265 Y HN 0.174 8.522 8.280 0.113 0.000 0.513 266 K N -1.850 118.461 120.400 -0.149 0.000 2.360 266 K HA -0.272 nan 4.320 nan 0.000 0.201 266 K C 1.308 177.730 176.600 -0.297 0.000 1.046 266 K CA 2.445 58.595 56.287 -0.228 0.000 0.945 266 K CB -0.183 32.281 32.500 -0.059 0.000 0.750 266 K HN -0.361 7.826 8.250 0.043 0.089 0.464 267 T N -6.790 107.564 114.554 -0.333 0.000 2.995 267 T HA -0.010 nan 4.350 nan 0.000 0.269 267 T C 1.590 176.119 174.700 -0.285 0.000 1.091 267 T CA 0.518 62.396 62.100 -0.370 0.000 1.128 267 T CB 0.129 68.697 68.868 -0.500 0.000 0.891 267 T HN -0.367 7.531 8.240 -0.300 0.162 0.492 268 G N 2.075 110.691 108.800 -0.306 0.000 2.162 268 G HA2 -0.339 nan 3.960 nan 0.000 0.260 268 G HA3 -0.339 nan 3.960 nan 0.000 0.260 268 G C -0.381 174.430 174.900 -0.149 0.000 0.976 268 G CA 0.906 45.861 45.100 -0.242 0.000 0.655 268 G HN -0.344 7.687 8.290 -0.373 0.035 0.533 269 L N -2.257 118.875 121.223 -0.152 0.000 2.693 269 L HA 0.184 nan 4.340 nan 0.000 0.235 269 L C -0.298 176.536 176.870 -0.061 0.000 1.127 269 L CA -0.997 53.781 54.840 -0.102 0.000 0.914 269 L CB 0.861 42.851 42.059 -0.116 0.000 1.193 269 L HN -0.683 7.357 8.230 -0.199 0.071 0.502 270 L N -0.063 121.125 121.223 -0.058 0.000 2.534 270 L HA -0.312 nan 4.340 nan 0.000 0.271 270 L C -1.243 175.635 176.870 0.012 0.000 1.178 270 L CA 1.007 55.829 54.840 -0.030 0.000 0.907 270 L CB 0.096 42.106 42.059 -0.081 0.000 1.164 270 L HN -0.477 7.700 8.230 -0.088 0.000 0.482 271 S N 5.604 121.329 115.700 0.042 0.000 2.670 271 S HA 0.287 nan 4.470 nan 0.000 0.241 271 S C -0.979 173.585 174.600 -0.059 0.000 1.077 271 S CA 0.651 58.873 58.200 0.038 0.000 0.899 271 S CB 2.781 66.050 63.200 0.115 0.000 0.835 271 S HN 0.707 9.058 8.310 0.068 0.000 0.481 272 G N -1.318 107.471 108.800 -0.019 0.000 2.706 272 G HA2 0.678 nan 3.960 nan 0.000 0.297 272 G HA3 0.678 nan 3.960 nan 0.000 0.297 272 G C -3.702 170.943 174.900 -0.425 0.000 1.403 272 G CA -0.115 44.837 45.100 -0.247 0.000 0.954 272 G HN -0.594 7.735 8.290 0.065 0.000 0.500 273 L N 0.169 121.204 121.223 -0.313 0.000 2.445 273 L HA 0.957 nan 4.340 nan 0.000 0.262 273 L C -2.926 173.890 176.870 -0.089 0.000 0.974 273 L CA -1.309 53.405 54.840 -0.211 0.000 0.822 273 L CB 3.732 45.742 42.059 -0.082 0.000 1.339 273 L HN 0.434 8.551 8.230 -0.189 0.000 0.409 274 D N 4.346 124.733 120.400 -0.021 0.000 2.649 274 D HA 0.711 nan 4.640 nan 0.000 0.249 274 D C -1.485 174.825 176.300 0.016 0.000 1.112 274 D CA -0.562 53.465 54.000 0.044 0.000 0.850 274 D CB 3.486 44.352 40.800 0.109 0.000 1.399 274 D HN 0.333 8.685 8.370 -0.031 0.000 0.503 275 I N 4.585 125.158 120.570 0.005 0.000 2.428 275 I HA 0.506 nan 4.170 nan 0.000 0.279 275 I C -1.365 174.737 176.117 -0.026 0.000 1.040 275 I CA -1.481 59.810 61.300 -0.015 0.000 1.171 275 I CB -0.401 37.578 38.000 -0.035 0.000 1.312 275 I HN 0.733 8.954 8.210 0.019 0.000 0.470 276 M N 5.358 124.907 119.600 -0.084 0.000 2.654 276 M HA 0.640 nan 4.480 nan 0.000 0.310 276 M C 0.175 176.445 176.300 -0.050 0.000 1.211 276 M CA -1.682 53.551 55.300 -0.113 0.000 0.947 276 M CB 1.670 34.050 32.600 -0.366 0.000 1.647 276 M HN 0.856 9.089 8.290 -0.094 0.000 0.481 277 E N -4.534 115.670 120.200 0.008 0.000 3.070 277 E HA -0.442 nan 4.350 nan 0.000 0.285 277 E C -1.326 175.307 176.600 0.055 0.000 0.972 277 E CA 1.316 57.749 56.400 0.054 0.000 0.915 277 E CB -2.272 27.483 29.700 0.092 0.000 1.466 277 E HN 0.391 8.766 8.360 0.025 0.000 0.432 278 V N -0.251 119.689 119.914 0.043 0.000 2.427 278 V HA -0.071 nan 4.120 nan 0.000 0.268 278 V C -1.303 174.814 176.094 0.038 0.000 1.046 278 V CA 0.022 62.347 62.300 0.042 0.000 0.970 278 V CB -0.772 31.070 31.823 0.032 0.000 1.001 278 V HN -0.187 8.025 8.190 0.037 0.000 0.476 279 N N 8.268 126.990 118.700 0.037 0.000 2.626 279 N HA 0.478 nan 4.740 nan 0.000 0.242 279 N C -1.072 174.453 175.510 0.025 0.000 1.005 279 N CA -3.155 49.911 53.050 0.027 0.000 0.905 279 N CB 2.475 40.973 38.487 0.019 0.000 1.128 279 N HN 0.313 8.719 8.380 0.043 0.000 0.512 280 P HA -0.166 nan 4.420 nan 0.000 0.219 280 P C 0.489 177.799 177.300 0.017 0.000 1.146 280 P CA 1.918 65.031 63.100 0.021 0.000 0.808 280 P CB 0.309 32.021 31.700 0.020 0.000 0.779 281 T N -6.461 108.101 114.554 0.013 0.000 3.148 281 T HA 0.005 nan 4.350 nan 0.000 0.253 281 T C 0.787 175.493 174.700 0.010 0.000 1.134 281 T CA 1.694 63.800 62.100 0.009 0.000 1.051 281 T CB -0.652 68.219 68.868 0.005 0.000 0.959 281 T HN -0.163 8.300 8.240 0.012 -0.216 0.525 282 L N 0.093 121.324 121.223 0.014 0.000 2.628 282 L HA 0.305 nan 4.340 nan 0.000 0.229 282 L C -0.434 176.447 176.870 0.018 0.000 1.137 282 L CA -0.361 54.489 54.840 0.016 0.000 0.909 282 L CB -0.074 41.996 42.059 0.020 0.000 1.137 282 L HN -0.513 7.670 8.230 0.016 0.057 0.470 283 G N -2.437 106.373 108.800 0.017 0.000 2.364 283 G HA2 -0.074 nan 3.960 nan 0.000 0.267 283 G HA3 -0.074 nan 3.960 nan 0.000 0.267 283 G C -0.385 174.522 174.900 0.011 0.000 1.233 283 G CA -0.485 44.625 45.100 0.016 0.000 0.885 283 G HN -0.844 7.391 8.290 0.016 0.065 0.490 284 K N 3.256 123.662 120.400 0.009 0.000 2.211 284 K HA -0.167 nan 4.320 nan 0.000 0.203 284 K C -0.021 176.582 176.600 0.004 0.000 1.050 284 K CA 1.506 57.797 56.287 0.006 0.000 0.945 284 K CB 0.461 32.963 32.500 0.004 0.000 0.732 284 K HN 0.162 8.674 8.250 0.010 -0.256 0.451 285 T N -6.302 108.255 114.554 0.005 0.000 2.896 285 T HA 0.459 nan 4.350 nan 0.000 0.297 285 T C -2.100 172.604 174.700 0.006 0.000 1.108 285 T CA -3.327 58.776 62.100 0.004 0.000 1.004 285 T CB 1.246 70.115 68.868 0.001 0.000 1.159 285 T HN -0.859 7.358 8.240 0.006 0.026 0.499 286 P HA -0.196 nan 4.420 nan 0.000 0.216 286 P C 1.131 178.436 177.300 0.010 0.000 1.150 286 P CA 2.557 65.662 63.100 0.008 0.000 0.837 286 P CB 0.110 31.814 31.700 0.006 0.000 0.786 287 E N -2.369 117.835 120.200 0.007 0.000 2.160 287 E HA -0.312 nan 4.350 nan 0.000 0.195 287 E C 1.992 178.598 176.600 0.012 0.000 0.991 287 E CA 3.357 59.762 56.400 0.007 0.000 0.810 287 E CB -1.069 28.633 29.700 0.002 0.000 0.742 287 E HN 0.662 9.019 8.360 0.005 0.005 0.466 288 E N -1.366 118.840 120.200 0.011 0.000 2.106 288 E HA -0.257 nan 4.350 nan 0.000 0.192 288 E C 2.465 179.081 176.600 0.026 0.000 0.984 288 E CA 2.965 59.374 56.400 0.016 0.000 0.806 288 E CB -0.133 29.574 29.700 0.011 0.000 0.750 288 E HN -0.486 7.734 8.360 0.008 0.145 0.458 289 V N 0.106 120.034 119.914 0.023 0.000 2.358 289 V HA -0.298 nan 4.120 nan 0.000 0.246 289 V C 2.199 178.311 176.094 0.030 0.000 1.047 289 V CA 4.325 66.641 62.300 0.027 0.000 1.035 289 V CB -0.873 30.962 31.823 0.021 0.000 0.658 289 V HN -0.649 7.469 8.190 0.018 0.082 0.452 290 T N 2.338 116.907 114.554 0.025 0.000 2.708 290 T HA -0.353 nan 4.350 nan 0.000 0.266 290 T C 1.663 176.386 174.700 0.038 0.000 1.037 290 T CA 4.866 66.982 62.100 0.027 0.000 1.146 290 T CB -0.548 68.331 68.868 0.019 0.000 0.865 290 T HN 0.134 8.386 8.240 0.021 0.000 0.435 291 R N 0.600 121.125 120.500 0.041 0.000 2.083 291 R HA -0.414 nan 4.340 nan 0.000 0.237 291 R C 1.861 178.215 176.300 0.090 0.000 1.137 291 R CA 4.055 60.193 56.100 0.063 0.000 0.951 291 R CB -0.027 30.308 30.300 0.058 0.000 0.851 291 R HN 0.325 8.506 8.270 0.033 0.108 0.434 292 T N 2.671 117.272 114.554 0.077 0.000 2.652 292 T HA -0.299 nan 4.350 nan 0.000 0.267 292 T C 2.218 176.955 174.700 0.062 0.000 1.039 292 T CA 4.563 66.712 62.100 0.081 0.000 1.153 292 T CB -0.458 68.450 68.868 0.066 0.000 0.863 292 T HN -0.502 7.775 8.240 0.062 0.000 0.428 293 V N 1.928 121.869 119.914 0.045 0.000 2.255 293 V HA -0.529 nan 4.120 nan 0.000 0.247 293 V C 1.775 177.888 176.094 0.032 0.000 1.051 293 V CA 4.818 67.136 62.300 0.031 0.000 1.018 293 V CB -0.877 30.962 31.823 0.026 0.000 0.641 293 V HN 0.262 8.478 8.190 0.044 0.000 0.445 294 N N -2.108 116.621 118.700 0.048 0.000 2.094 294 N HA -0.341 nan 4.740 nan 0.000 0.191 294 N C 2.374 177.934 175.510 0.084 0.000 1.023 294 N CA 3.158 56.243 53.050 0.060 0.000 0.857 294 N CB -0.518 38.009 38.487 0.067 0.000 1.013 294 N HN 0.210 8.619 8.380 0.049 0.000 0.426 295 T N 0.003 114.627 114.554 0.117 0.000 2.904 295 T HA -0.058 nan 4.350 nan 0.000 0.267 295 T C 1.359 176.024 174.700 -0.057 0.000 1.059 295 T CA 3.353 65.526 62.100 0.122 0.000 1.137 295 T CB -0.480 68.546 68.868 0.263 0.000 0.879 295 T HN -0.313 7.997 8.240 0.117 0.000 0.467 296 A N 1.416 124.205 122.820 -0.053 0.000 1.877 296 A HA -0.224 nan 4.320 nan 0.000 0.216 296 A C 1.830 179.345 177.584 -0.116 0.000 1.186 296 A CA 3.270 55.235 52.037 -0.119 0.000 0.620 296 A CB -0.883 18.080 19.000 -0.063 0.000 0.822 296 A HN -0.343 7.701 8.150 -0.001 0.105 0.443 297 V N -0.539 119.343 119.914 -0.054 0.000 2.287 297 V HA -0.511 nan 4.120 nan 0.000 0.248 297 V C 1.832 177.890 176.094 -0.060 0.000 1.053 297 V CA 4.417 66.694 62.300 -0.039 0.000 1.027 297 V CB -1.310 30.509 31.823 -0.007 0.000 0.646 297 V HN 0.193 8.367 8.190 -0.027 0.000 0.447 298 A N -1.062 121.721 122.820 -0.062 0.000 1.940 298 A HA -0.344 nan 4.320 nan 0.000 0.219 298 A C 2.165 179.639 177.584 -0.184 0.000 1.176 298 A CA 3.302 55.285 52.037 -0.089 0.000 0.631 298 A CB -0.843 18.129 19.000 -0.046 0.000 0.814 298 A HN -0.336 7.796 8.150 -0.031 0.000 0.446 299 L N -3.454 117.611 121.223 -0.264 0.000 2.056 299 L HA -0.456 nan 4.340 nan 0.000 0.207 299 L C 2.378 179.084 176.870 -0.274 0.000 1.078 299 L CA 3.206 57.835 54.840 -0.353 0.000 0.749 299 L CB -0.320 41.393 42.059 -0.577 0.000 0.901 299 L HN 0.066 8.144 8.230 -0.252 0.000 0.433 300 T N 2.112 116.548 114.554 -0.196 0.000 2.674 300 T HA -0.359 nan 4.350 nan 0.000 0.265 300 T C 2.223 176.900 174.700 -0.039 0.000 1.039 300 T CA 4.715 66.753 62.100 -0.103 0.000 1.150 300 T CB -0.409 68.455 68.868 -0.007 0.000 0.864 300 T HN -0.405 7.647 8.240 -0.186 0.076 0.427 301 L N -0.504 120.709 121.223 -0.016 0.000 2.079 301 L HA -0.416 nan 4.340 nan 0.000 0.210 301 L C 1.807 178.636 176.870 -0.069 0.000 1.081 301 L CA 3.215 58.065 54.840 0.018 0.000 0.752 301 L CB -0.559 41.495 42.059 -0.008 0.000 0.896 301 L HN 0.178 8.383 8.230 -0.042 0.000 0.433 302 S N -0.615 114.997 115.700 -0.147 0.000 2.399 302 S HA -0.290 nan 4.470 nan 0.000 0.231 302 S C 2.529 176.984 174.600 -0.242 0.000 1.022 302 S CA 3.283 61.367 58.200 -0.194 0.000 0.983 302 S CB -0.198 62.888 63.200 -0.191 0.000 0.803 302 S HN -0.360 7.852 8.310 -0.150 0.008 0.480 303 C N 1.001 120.107 119.300 -0.323 0.000 2.419 303 C HA -0.187 nan 4.460 nan 0.000 0.281 303 C C 0.170 174.815 174.990 -0.574 0.000 1.336 303 C CA 2.827 61.547 59.018 -0.497 0.000 1.770 303 C CB -0.657 26.586 27.740 -0.829 0.000 1.929 303 C HN -0.475 7.458 8.230 -0.307 0.112 0.509 304 F N -3.197 116.695 119.950 -0.097 0.000 2.730 304 F HA 0.064 nan 4.527 nan 0.000 0.295 304 F C -0.766 174.957 175.800 -0.129 0.000 1.143 304 F CA -1.741 56.212 58.000 -0.078 0.000 1.367 304 F CB -0.471 38.348 39.000 -0.301 0.000 0.970 304 F HN -0.747 7.247 8.300 -0.265 0.147 0.514 305 G N -1.318 107.066 108.800 -0.695 0.000 2.238 305 G HA2 -0.346 nan 3.960 nan 0.000 0.217 305 G HA3 -0.346 nan 3.960 nan 0.000 0.217 305 G C -0.303 174.283 174.900 -0.523 0.000 0.996 305 G CA -0.116 44.315 45.100 -1.116 0.000 0.632 305 G HN -0.573 7.245 8.290 -0.671 0.069 0.503 306 T N 4.119 118.509 114.554 -0.274 0.000 2.784 306 T HA -0.122 nan 4.350 nan 0.000 0.291 306 T C -0.747 173.852 174.700 -0.169 0.000 0.942 306 T CA 1.945 63.947 62.100 -0.163 0.000 1.161 306 T CB -0.195 68.618 68.868 -0.091 0.000 0.885 306 T HN -0.465 7.647 8.240 -0.214 0.000 0.534 307 K N 5.859 126.181 120.400 -0.130 0.000 2.123 307 K HA 0.245 nan 4.320 nan 0.000 0.259 307 K C 0.996 177.569 176.600 -0.044 0.000 0.960 307 K CA -1.349 54.886 56.287 -0.088 0.000 0.872 307 K CB 1.362 33.821 32.500 -0.069 0.000 1.079 307 K HN -0.421 7.924 8.250 -0.122 -0.168 0.440 308 R N 3.606 124.093 120.500 -0.022 0.000 2.148 308 R HA -0.252 nan 4.340 nan 0.000 0.223 308 R C 1.274 177.579 176.300 0.008 0.000 1.088 308 R CA 2.830 58.932 56.100 0.003 0.000 0.985 308 R CB -0.139 30.175 30.300 0.024 0.000 0.880 308 R HN 0.320 8.774 8.270 -0.024 -0.198 0.451 309 E N -2.568 117.636 120.200 0.007 0.000 2.347 309 E HA -0.117 nan 4.350 nan 0.000 0.196 309 E C 0.071 176.674 176.600 0.004 0.000 1.008 309 E CA -0.122 56.285 56.400 0.011 0.000 0.852 309 E CB -0.156 29.555 29.700 0.018 0.000 0.783 309 E HN 0.023 8.366 8.360 0.004 0.020 0.505 310 G N -0.247 108.548 108.800 -0.007 0.000 2.423 310 G HA2 -0.238 nan 3.960 nan 0.000 0.684 310 G HA3 -0.238 nan 3.960 nan 0.000 0.684 310 G C -2.217 172.671 174.900 -0.020 0.000 1.309 310 G CA -0.802 44.291 45.100 -0.012 0.000 0.950 310 G HN -0.500 7.625 8.290 -0.014 0.157 0.587 311 N N -0.199 118.489 118.700 -0.020 0.000 2.264 311 N HA 0.144 nan 4.740 nan 0.000 0.288 311 N C -1.610 173.907 175.510 0.012 0.000 1.094 311 N CA -0.529 52.496 53.050 -0.041 0.000 0.817 311 N CB 2.611 41.069 38.487 -0.049 0.000 1.604 311 N HN 0.335 8.705 8.380 -0.016 0.000 0.473 312 H N -2.972 116.093 119.070 -0.009 0.000 2.865 312 H HA 0.353 nan 4.556 nan 0.000 0.362 312 H C -1.423 173.984 175.328 0.133 0.000 1.114 312 H CA -0.631 55.433 56.048 0.026 0.000 1.208 312 H CB 1.847 31.570 29.762 -0.065 0.000 1.727 312 H HN 0.064 8.176 8.280 -0.279 0.000 0.534 313 K N 3.450 124.071 120.400 0.369 0.000 2.412 313 K HA 0.190 nan 4.320 nan 0.000 0.281 313 K C -1.748 175.019 176.600 0.279 0.000 1.027 313 K CA -1.539 54.883 56.287 0.225 0.000 0.989 313 K CB 0.162 32.768 32.500 0.177 0.000 0.935 313 K HN 0.126 8.665 8.250 0.483 0.000 0.475 314 P HA -0.073 nan 4.420 nan 0.000 0.269 314 P C -0.816 176.540 177.300 0.094 0.000 1.209 314 P CA 0.482 63.657 63.100 0.124 0.000 0.776 314 P CB 0.193 31.918 31.700 0.040 0.000 0.876 315 E N -4.336 115.918 120.200 0.090 0.000 3.916 315 E HA -0.424 nan 4.350 nan 0.000 0.331 315 E C -0.801 175.789 176.600 -0.016 0.000 0.729 315 E CA 1.629 58.048 56.400 0.032 0.000 1.222 315 E CB -1.091 28.615 29.700 0.010 0.000 1.633 315 E HN 0.622 9.057 8.360 0.126 0.000 0.437 316 T N 2.005 116.540 114.554 -0.033 0.000 2.738 316 T HA 0.179 nan 4.350 nan 0.000 0.298 316 T C -0.962 173.578 174.700 -0.266 0.000 0.962 316 T CA 0.204 62.164 62.100 -0.233 0.000 0.972 316 T CB 0.256 68.850 68.868 -0.456 0.000 0.928 316 T HN -0.602 7.598 8.240 0.064 0.078 0.474 317 D N 5.021 125.306 120.400 -0.193 0.000 2.374 317 D HA 0.014 nan 4.640 nan 0.000 0.240 317 D C -0.013 176.210 176.300 -0.128 0.000 1.229 317 D CA -0.031 53.912 54.000 -0.095 0.000 0.895 317 D CB 0.268 41.037 40.800 -0.053 0.000 1.046 317 D HN 0.380 8.651 8.370 -0.165 0.000 0.498 318 Y N 3.258 123.528 120.300 -0.050 0.000 2.632 318 Y HA -0.154 nan 4.550 nan 0.000 0.301 318 Y C 0.228 176.108 175.900 -0.033 0.000 1.172 318 Y CA 0.863 58.939 58.100 -0.040 0.000 1.328 318 Y CB -0.142 38.285 38.460 -0.054 0.000 1.016 318 Y HN 0.277 8.707 8.280 0.251 0.000 0.529 319 L N 0.000 121.271 121.223 0.080 0.000 2.949 319 L HA 0.000 nan 4.340 nan 0.000 0.249 319 L CA 0.000 54.865 54.840 0.042 0.000 0.813 319 L CB 0.000 42.077 42.059 0.030 0.000 0.961 319 L HN 0.000 8.296 8.230 0.060 -0.030 0.502